adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh

Merge pull request #193 from akohlmey/eam-bugfix
bugfix for eam/alloy/omp and eam/fs/omp
2016-10-05 15:46:20 -06:00 · 2016-10-05 10:54:36 -06:00 · 2016-10-05 10:54:08 -06:00 · 2016-10-05 10:33:39 -06:00 · 2016-10-04 14:33:26 -04:00 · 2016-10-04 13:57:21 -04:00
207 changed files with 36993 additions and 11792 deletions
--- a/doc/README
+++ b/doc/README
@ -1,10 +1,46 @@
-Generation of LAMMPS Documentation
+LAMMPS Documentation
+
+Depending on how you obtained LAMMPS, this directory has 2 or 3
+sub-directories and optionally 2 PDF files:
+
+src             content files for LAMMPS documentation
+html            HTML version of the LAMMPS manual (see html/Manual.html)
+tools           tools and settings for building the documentation
+Manual.pdf      large PDF version of entire manual
+Developer.pdf   small PDF with info about how LAMMPS is structured
+
+If you downloaded LAMMPS as a tarball from the web site, all these
+directories and files should be included.
+
+If you downloaded LAMMPS from the public SVN or Git repositories, then
+the HTML and PDF files are not included.  Instead you need to create
+them, in one of three ways:
+
+(a) You can "fetch" the current HTML and PDF files from the LAMMPS web
+site.  Just type "make fetch".  This should create a html_www dir and
+Manual_www.pdf/Developer_www.pdf files.  Note that if new LAMMPS
+features have been added more recently than the date of your version,
+the fetched documentation will include those changes (but your source
+code will not, unless you update your local repository).
+
+(b) You can build the HTML and PDF files yourself, by typing "make
+html" followed by "make pdf".  Note that the PDF make requires the
+HTML files already exist.  This requires various tools including
+Sphinx, which the build process will attempt to download and install
+on your system, if not already available.  See more details below.
+
+(c) You can genererate an older, simpler, less-fancy style of HTML
+documentation by typing "make old".  This will create an "old"
+directory.  This can be useful if (b) does not work on your box for
+some reason, or you want to quickly view the HTML version of a doc
+page you have created or edited yourself within the src directory.
+E.g. if you are planning to submit a new feature to LAMMPS.
+
+----------------

 The generation of all documentation is managed by the Makefile in this
 dir.

----------------
-
 Options:

 make html         # generate HTML in html dir using Sphinx
@ -51,3 +87,10 @@ Once Python 3 is installed, open a Terminal and type
 pip3 install virtualenv

 This will install virtualenv from the Python Package Index.
+
+----------------
+
+Installing prerequisites for PDF build
+
+
+
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="26 Sep 2016 version">
+<META NAME="docnumber" CONTENT="5 Oct 2016 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation.  This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@ -21,7 +21,7 @@
 <H1></H1>

 LAMMPS Documentation :c,h3
-26 Sep 2016 version :c,h4
+5 Oct 2016 version :c,h4

 Version info: :h4

--- a/doc/src/PDF/colvars-refman-lammps.pdf
+++ b/doc/src/PDF/colvars-refman-lammps.pdf
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@ -896,7 +896,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "lubricate/poly (o)"_pair_lubricate.html,
 "lubricateU"_pair_lubricateU.html,
 "lubricateU/poly"_pair_lubricateU.html,
-"meam (o)"_pair_meam.html,
+"meam"_pair_meam.html,
 "mie/cut (o)"_pair_mie.html,
 "morse (got)"_pair_morse.html,
 "nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
@ -956,7 +956,7 @@ package"_Section_start.html#start_3.
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
 "lj/sf (o)"_pair_lj_sf.html,
-"meam/spline"_pair_meam_spline.html,
+"meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
 "mgpt"_pair_mgpt.html,
 "morse/smooth/linear"_pair_morse.html,
--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@ -2123,7 +2123,7 @@ thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
 run          100000
 variable     v equal (v_v11+v_v22+v_v33)/3.0
 variable     ndens equal count(all)/vol
-print        "average viscosity: $v \[Pa.s/] @ $T K, $\{ndens\} /A^3" :pre
+print        "average viscosity: $v \[Pa.s\] @ $T K, $\{ndens\} /A^3" :pre

 The fifth method is related to the above Green-Kubo method,
 but uses the Einstein formulation, analogous to the Einstein
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@ -845,7 +845,7 @@ PYTHON package :link(PYTHON),h5
 Contents: A "python"_python.html command which allow you to execute
 Python code from a LAMMPS input script.  The code can be in a separate
 file or embedded in the input script itself.  See "Section
-11.2"_Section_python.html#py-2 for an overview of using Python from
+11.2"_Section_python.html#py_2 for an overview of using Python from
 LAMMPS and for other ways to use LAMMPS and Python together.

 Building with the PYTHON package assumes you have a Python shared
--- a/doc/src/balance.txt
+++ b/doc/src/balance.txt
@ -10,7 +10,7 @@ balance command :h3

 [Syntax:]

-balance thresh style args ... keyword value ... :pre
+balance thresh style args ... keyword args ... :pre

 thresh = imbalance threshhold that must be exceeded to perform a re-balance :ulb,l
 one style/arg pair can be used (or multiple for {x},{y},{z}) :l
@ -32,9 +32,23 @@ style = {x} or {y} or {z} or {shift} or {rcb} :l
    Niter = # of times to iterate within each dimension of dimstr sequence
    stopthresh = stop balancing when this imbalance threshhold is reached
  {rcb} args = none :pre
-zero or more keyword/value pairs may be appended :l
-keyword = {out} :l
-  {out} value = filename
+zero or more keyword/arg pairs may be appended :l
+keyword = {weight} or {out} :l
+  {weight} style args = use weighted particle counts for the balancing
+    {style} = {group} or {neigh} or {time} or {var} or {store}
+      {group} args = Ngroup group1 weight1 group2 weight2 ...
+        Ngroup = number of groups with assigned weights
+        group1, group2, ... = group IDs
+        weight1, weight2, ...   = corresponding weight factors
+      {neigh} factor = compute weight based on number of neighbors
+        factor = scaling factor (> 0)
+      {time} factor = compute weight based on time spend computing
+        factor = scaling factor (> 0)
+      {var} name = take weight from atom-style variable
+        name = name of the atom-style variable
+      {store} name = store weight in custom atom property defined by "fix property/atom"_fix_property_atom.html command
+        name = atom property name (without d_ prefix)
+  {out} arg = filename
    filename = write each processor's sub-domain to a file :pre
 :ule

@ -44,28 +58,42 @@ balance 0.9 x uniform y 0.4 0.5 0.6
 balance 1.2 shift xz 5 1.1
 balance 1.0 shift xz 5 1.1
 balance 1.1 rcb
+balance 1.0 shift x 10 1.1 weight group 2 fast 0.5 slow 2.0
+balance 1.0 shift x 10 1.1 weight time 0.8 weight neigh 0.5 weight store balance
 balance 1.0 shift x 20 1.0 out tmp.balance :pre

 [Description:]

 This command adjusts the size and shape of processor sub-domains
-within the simulation box, to attempt to balance the number of
-particles and thus the computational cost (load) evenly across
-processors.  The load balancing is "static" in the sense that this
-command performs the balancing once, before or between simulations.
-The processor sub-domains will then remain static during the
-subsequent run.  To perform "dynamic" balancing, see the "fix
+within the simulation box, to attempt to balance the number of atoms
+or particles and thus indirectly the computational cost (load) more
+evenly across processors.  The load balancing is "static" in the sense
+that this command performs the balancing once, before or between
+simulations.  The processor sub-domains will then remain static during
+the subsequent run.  To perform "dynamic" balancing, see the "fix
 balance"_fix_balance.html command, which can adjust processor
 sub-domain sizes and shapes on-the-fly during a "run"_run.html.

-Load-balancing is typically only useful if the particles in the
-simulation box have a spatially-varying density distribution.  E.g. a
-model of a vapor/liquid interface, or a solid with an irregular-shaped
-geometry containing void regions.  In this case, the LAMMPS default of
+Load-balancing is typically most useful if the particles in the
+simulation box have a spatially-varying density distribution or when
+the computational cost varies signficantly between different
+particles.  E.g. a model of a vapor/liquid interface, or a solid with
+an irregular-shaped geometry containing void regions, or "hybrid pair
+style simulations"_pair_hybrid.html which combine pair styles with
+different computational cost.  In these cases, the LAMMPS default of
 dividing the simulation box volume into a regular-spaced grid of 3d
-bricks, with one equal-volume sub-domain per procesor, may assign very
-different numbers of particles per processor.  This can lead to poor
-performance when the simulation is run in parallel.
+bricks, with one equal-volume sub-domain per procesor, may assign
+numbers of particles per processor in a way that the computational
+effort varies significantly.  This can lead to poor performance when
+the simulation is run in parallel.
+
+The balancing can be performed with or without per-particle weighting.
+With no weighting, the balancing attempts to assign an equal number of
+particles to each processor.  With weighting, the balancing attempts
+to assign an equal aggregate computational weight to each processor,
+which typically inducces a diffrent number of atoms assigned to each
+processor.  Details on the various weighting options and examples for
+how they can be used are "given below"_#weighted_balance.

 Note that the "processors"_processors.html command allows some control
 over how the box volume is split across processors.  Specifically, for
@ -78,9 +106,9 @@ sub-domains will still have the same shape and same volume.
 The requested load-balancing operation is only performed if the
 current "imbalance factor" in particles owned by each processor
 exceeds the specified {thresh} parameter.  The imbalance factor is
-defined as the maximum number of particles owned by any processor,
-divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.
+defined as the maximum number of particles (or weight) owned by any
+processor, divided by the average number of particles (or weight) per
+processor.  Thus an imbalance factor of 1.0 is perfect balance.

 As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
@ -108,7 +136,7 @@ defined above.  But depending on the method a perfect balance (1.0)
 may not be achieved.  For example, "grid" methods (defined below) that
 create a logical 3d grid cannot achieve perfect balance for many
 irregular distributions of particles.  Likewise, if a portion of the
-system is a perfect lattice, e.g. the intiial system is generated by
+system is a perfect lattice, e.g. the initial system is generated by
 the "create_atoms"_create_atoms.html command, then "grid" methods may
 be unable to achieve exact balance.  This is because entire lattice
 planes will be owned or not owned by a single processor.
@ -134,11 +162,11 @@ The {x}, {y}, {z}, and {shift} styles are "grid" methods which produce
 a logical 3d grid of processors.  They operate by changing the cutting
 planes (or lines) between processors in 3d (or 2d), to adjust the
 volume (area in 2d) assigned to each processor, as in the following 2d
-diagram where processor sub-domains are shown and atoms are colored by
-the processor that owns them.  The leftmost diagram is the default
-partitioning of the simulation box across processors (one sub-box for
-each of 16 processors); the middle diagram is after a "grid" method
-has been applied.
+diagram where processor sub-domains are shown and particles are
+colored by the processor that owns them.  The leftmost diagram is the
+default partitioning of the simulation box across processors (one
+sub-box for each of 16 processors); the middle diagram is after a
+"grid" method has been applied.

 :image(JPG/balance_uniform_small.jpg,JPG/balance_uniform.jpg),image(JPG/balance_nonuniform_small.jpg,JPG/balance_nonuniform.jpg),image(JPG/balance_rcb_small.jpg,JPG/balance_rcb.jpg)
 :c
@ -146,8 +174,8 @@ has been applied.
 The {rcb} style is a "tiling" method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
-fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.
+fashion so as to have equal numbers of particles (or weight) in each
+sub-box, as in the rightmost diagram above.

 The "grid" methods can be used with either of the
 "comm_style"_comm_style.html command options, {brick} or {tiled}.  The
@ -230,7 +258,7 @@ counts do not match the target value for the plane, the position of
 the cut is adjusted to be halfway between a low and high bound.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
-the recustion progresses, the count of particles on either side of the
+the recursion progresses, the count of particles on either side of the
 plane gets closer to the target value.

 Once the rebalancing is complete and final processor sub-domains
@ -262,21 +290,155 @@ the longest dimension, leaving one new box on either side of the cut.
 All the processors are also partitioned into 2 groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
 upper side.  (If the processor count is odd, one side gets an extra
-processor.)  The cut is positioned so that the number of atoms in the
-lower box is exactly the number that the processors assigned to that
-box should own for load balance to be perfect.  This also makes load
-balance for the upper box perfect.  The positioning is done
-iteratively, by a bisectioning method.  Note that counting atoms on
-either side of the cut requires communication between all processors
-at each iteration.
+processor.)  The cut is positioned so that the number of particles in
+the lower box is exactly the number that the processors assigned to
+that box should own for load balance to be perfect.  This also makes
+load balance for the upper box perfect.  The positioning is done
+iteratively, by a bisectioning method.  Note that counting particles
+on either side of the cut requires communication between all
+processors at each iteration.

 That is the procedure for the first cut.  Subsequent cuts are made
 recursively, in exactly the same manner.  The subset of processors
 assigned to each box make a new cut in the longest dimension of that
-box, splitting the box, the subset of processsors, and the atoms in
-the box in two.  The recursion continues until every processor is
-assigned a sub-box of the entire simulation domain, and owns the atoms
-in that sub-box.
+box, splitting the box, the subset of processsors, and the particles
+in the box in two.  The recursion continues until every processor is
+assigned a sub-box of the entire simulation domain, and owns the
+particles in that sub-box.
+
+:line
+
+This sub-section describes how to perform weighted load balancing
+using the {weight} keyword. :link(weighted_balance)
+
+By default, all particles have a weight of 1.0, which means each
+particle is assumed to require the same amount of computation during a
+timestep.  There are, however, scenarios where this is not a good
+assumption.  Measuring the computational cost for each particle
+accurately would be impractical and slow down the computation.
+Instead the {weight} keyword implements several ways to influence the
+per-particle weights empirically by properties readily available or
+using the user's knowledge of the system.  Note that the absolute
+value of the weights are not important; only their relative ratios
+affect which particle is assigned to which processor.  A particle with
+a weight of 2.5 is assumed to require 5x more computational than a
+particle with a weight of 0.5.  For all the options below the weight
+assigned to a particle must be a positive value; an error will be be
+generated if a weight is <= 0.0.
+
+Below is a list of possible weight options with a short description of
+their usage and some example scenarios where they might be applicable.
+It is possible to apply multiple weight flags and the weightings they
+induce will be combined through multiplication.  Most of the time,
+however, it is sufficient to use just one method.
+
+The {group} weight style assigns weight factors to specified
+"groups"_group.html of particles.  The {group} style keyword is
+followed by the number of groups, then pairs of group IDs and the
+corresponding weight factor.  If a particle belongs to none of the
+specified groups, its weight is not changed.  If it belongs to
+multiple groups, its weight is the product of the weight factors.
+
+This weight style is useful in combination with pair style
+"hybrid"_pair_hybrid.html, e.g. when combining a more costly manybody
+potential with a fast pair-wise potential.  It is also useful when
+using "run_style respa"_run_style.html where some portions of the
+system have many bonded interactions and others none.  It assumes that
+the computational cost for each group remains constant over time.
+This is a purely empirical weighting, so a series test runs to tune
+the assigned weight factors for optimal performance is recommended.
+
+The {neigh} weight style assigns the same weight to each particle
+owned by a processor based on the total count of neighbors in the
+neighbor list owned by that processor.  The motivation is that more
+neighbors means a higher computational cost.  The style does not use
+neighbors per atom to assign a unique weight to each atom, because
+that value can vary depending on how the neighbor list is built.
+
+The {factor} setting is applied as an overall scale factor to the
+{neigh} weights which allows adjustment of their impact on the
+balancing operation.  The specified {factor} value must be positive.
+A value > 1.0 will increase the weights so that the ratio of max
+weight to min weight increases by {factor}.  A value < 1.0 will
+decrease the weights so that the ratio of max weight to min weight
+decreases by {factor}.  In both cases the intermediate weight values
+increase/decrease proportionally as well.  A value = 1.0 has no effect
+on the {neigh} weights.  As a rule of thumb, we have found a {factor}
+of about 0.8 often results in the best performance, since the number
+of neighbors is likely to overestimate the ideal weight.
+
+This weight style is useful for systems where there are different
+cutoffs used for different pairs of interations, or the density
+fluctuates, or a large number of particles are in the vicinity of a
+wall, or a combination of these effects.  If a simulation uses
+multiple neighbor lists, this weight style will use the first suitable
+neighbor list it finds.  It will not request or compute a new list.  A
+warning will be issued if there is no suitable neighbor list available
+or if it is not current, e.g. if the balance command is used before a
+"run"_run.html or "minimize"_minimize.html command is used, in which
+case the neighbor list may not yet have been built.  In this case no
+weights are computed.  Inserting a "run 0 post no"_run.html command
+before issuing the {balance} command, may be a workaround for this
+case, as it will induce the neighbor list to be built.
+
+The {time} weight style uses "timer data"_timer.html to estimate
+weights.  It assigns the same weight to each particle owned by a
+processor based on the total computational time spent by that
+processor.  See details below on what time window is used.  It uses
+the same timing information as is used for the "MPI task timing
+breakdown"_Section_start.html#start_8, namely, for sections {Pair},
+{Bond}, {Kspace}, and {Neigh}.  The time spent in those portions of
+the timestep are measured for each MPI rank, summed, then divided by
+the number of particles owned by that processor.  I.e. the weight is
+an effective CPU time/particle averaged over the particles on that
+processor.
+
+The {factor} setting is applied as an overall scale factor to the
+{time} weights which allows adjustment of their impact on the
+balancing operation.  The specified {factor} value must be positive.
+A value > 1.0 will increase the weights so that the ratio of max
+weight to min weight increases by {factor}.  A value < 1.0 will
+decrease the weights so that the ratio of max weight to min weight
+decreases by {factor}.  In both cases the intermediate weight values
+increase/decrease proportionally as well.  A value = 1.0 has no effect
+on the {time} weights.  As a rule of thumb, effective values to use
+are typicall between 0.5 and 1.2.  Note that the timer quantities
+mentioned above can be affected by communication which occurs in the
+middle of the operations, e.g. pair styles with intermediate exchange
+of data witin the force computation, and likewise for KSpace solves.
+
+When using the {time} weight style with the {balance} command, the
+timing data is taken from the preceding run command, i.e. the timings
+are for the entire previous run.  For the {fix balance} command the
+timing data is for only the timesteps since the last balancing
+operation was performed.  If timing information for the required
+sections is not available, e.g. at the beginning of a run, or when the
+"timer"_timer.html command is set to either {loop} or {off}, a warning
+is issued.  In this case no weights are computed.
+
+NOTE: The {time} weight style is the most generic option, and should
+be tried first, unless the {group} style is easily applicable.
+However, since the computed cost function is averaged over all
+particles on a processor, the weights may not be highly accurate.
+This style can also be effective as a secondary weight in combination
+with either {group} or {neigh} to offset some of inaccuracies in
+either of those heuristics.
+
+The {var} weight style assigns per-particle weights by evaluating an
+"atom-style variable"_variable.html specified by {name}.  This is
+provided as a more flexible alternative to the {group} weight style,
+allowing definition of a more complex heuristics based on information
+(global and per atom) available inside of LAMMPS.  For example,
+atom-style variables can reference the position of a particle, its
+velocity, the volume of its Voronoi cell, etc.
+
+The {store} weight style does not compute a weight factor.  Instead it
+stores the current accumulated weights in a custom per-atom property
+specified by {name}.  This must be a property defined as {d_name} via
+the "fix property/atom"_fix_property_atom.html command.  Note that
+these custom per-atom properties can be output in a "dump"_dump.html
+file, so this is a way to examine, debug, or visualize the
+per-particle weights computed during the load-balancing operation.

 :line

@ -342,6 +504,7 @@ appear in {dimstr} for the {shift} style.

 [Related commands:]

-"processors"_processors.html, "fix balance"_fix_balance.html
+"group"_group.html, "processors"_processors.html,
+"fix balance"_fix_balance.html

 [Default:] none
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@ -49,8 +49,8 @@ keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} o
     -N = sort per-atom lines in descending order by the Nth column
  {thresh} args = attribute operation value
    attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
-    operation = "<" or "<=" or ">" or ">=" or "==" or "!="
-    value = numeric value to compare to
+    operation = "<" or "<=" or ">" or ">=" or "==" or "!=" or "|^"
+    value = numeric value to compare to, or LAST
    these 3 args can be replaced by the word "none" to turn off thresholding
  {unwrap} arg = {yes} or {no} :pre
 these keywords apply only to the {image} and {movie} "styles"_dump_image.html :l
@ -458,16 +458,59 @@ as well as memory, versus unsorted output.

 The {thresh} keyword only applies to the dump {custom}, {cfg},
 {image}, and {movie} styles.  Multiple thresholds can be specified.
-Specifying "none" turns off all threshold criteria.  If thresholds are
+Specifying {none} turns off all threshold criteria.  If thresholds are
 specified, only atoms whose attributes meet all the threshold criteria
 are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
 specified in the "dump custom"_dump.html command, with the exception
 of the {element} attribute, since it is not a numeric value.  Note
-that different attributes can be output by the dump custom command
-than are used as threshold criteria by the dump_modify command.
-E.g. you can output the coordinates and stress of atoms whose energy
-is above some threshold.
+that a different attributes can be used than those output by the "dump
+custom"_dump.html command.  E.g. you can output the coordinates and
+stress of atoms whose energy is above some threshold.
+
+If an atom-style variable is used as the attribute, then it can
+produce continuous numeric values or effective Boolean 0/1 values
+which may be useful for the comparision operation.  Boolean values can
+be generated by variable formulas that use comparison or Boolean math
+operators or special functions like gmask() and rmask() and grmask().
+See the "variable"_variable.html command doc page for details.
+
+NOTE: The LAST option, discussed below, is not yet implemented.  It
+will be soon.
+
+The specified value must be a simple numeric value or the word LAST.
+If LAST is used, it refers to the value of the attribute the last time
+the dump command was invoked to produce a snapshot.  This is a way to
+only dump atoms whose attribute has changed (or not changed).
+Three examples follow.
+
+dump_modify ... thresh ix != LAST :pre
+
+This will dump atoms which have crossed the periodic x boundary of the
+simulation box since the last dump.  (Note that atoms that crossed
+once and then crossed back between the two dump timesteps would not be
+included.)
+
+region foo sphere 10 20 10 15 
+variable inregion atom rmask(foo)
+dump_modify ... thresh v_inregion |^ LAST
+
+This will dump atoms which crossed the boundary of the spherical
+region since the last dump.
+
+variable charge atom "(q > 0.5) || (q < -0.5)"
+dump_modify ... thresh v_charge |^ LAST
+
+This will dump atoms whose charge has changed from an absolute value
+less than 1/2 to greater than 1/2 (or vice versa) since the last dump.
+E.g. due to reactions and subsequent charge equilibration in a
+reactive force field.
+
+The choice of operations are the usual comparison operators.  The XOR
+operation (exclusive or) is also included as "|^".  In this context,
+XOR means that if either the attribute or value is 0.0 and the other
+is non-zero, then the result is "true" and the threshold criterion is
+met.  Otherwise it is not met.

 :line

--- a/doc/src/fix_balance.txt
+++ b/doc/src/fix_balance.txt
@ -10,7 +10,7 @@ fix balance command :h3

 [Syntax:]

-fix ID group-ID balance Nfreq thresh style args keyword value ... :pre
+fix ID group-ID balance Nfreq thresh style args keyword args ... :pre

 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 balance = style name of this fix command :l
@ -21,10 +21,24 @@ style = {shift} or {rcb} :l
    dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
    Niter = # of times to iterate within each dimension of dimstr sequence
    stopthresh = stop balancing when this imbalance threshhold is reached
-  rcb args = none :pre
-zero or more keyword/value pairs may be appended :l
-keyword = {out} :l
-  {out} value = filename
+  {rcb} args = none :pre
+zero or more keyword/arg pairs may be appended :l
+keyword = {weight} or {out} :l
+  {weight} style args = use weighted particle counts for the balancing
+    {style} = {group} or {neigh} or {time} or {var} or {store}
+      {group} args = Ngroup group1 weight1 group2 weight2 ...
+        Ngroup = number of groups with assigned weights
+        group1, group2, ... = group IDs
+        weight1, weight2, ...   = corresponding weight factors
+      {neigh} factor = compute weight based on number of neighbors
+        factor = scaling factor (> 0)
+      {time} factor = compute weight based on time spend computing
+        factor = scaling factor (> 0)
+      {var} name = take weight from atom-style variable
+        name = name of the atom-style variable
+      {store} name = store weight in custom atom property defined by "fix property/atom"_fix_property_atom.html command
+        name = atom property name (without d_ prefix)
+  {out} arg = filename
    filename = write each processor's sub-domain to a file, at each re-balancing :pre
 :ule

@ -32,6 +46,9 @@ keyword = {out} :l

 fix 2 all balance 1000 1.05 shift x 10 1.05
 fix 2 all balance 100 0.9 shift xy 20 1.1 out tmp.balance
+fix 2 all balance 100 0.9 shift xy 20 1.1 weight group 3 substrate 3.0 solvent 1.0 solute 0.8 out tmp.balance
+fix 2 all balance 100 1.0 shift x 10 1.1 weight time 0.8
+fix 2 all balance 100 1.0 shift xy 5 1.1 weight var myweight weight neigh 0.6 weight store allweight
 fix 2 all balance 1000 1.1 rcb :pre

 [Description:]
@ -44,14 +61,32 @@ rebalancing is performed periodically during the simulation.  To
 perform "static" balancing, before or between runs, see the
 "balance"_balance.html command.

-Load-balancing is typically only useful if the particles in the
-simulation box have a spatially-varying density distribution.  E.g. a
-model of a vapor/liquid interface, or a solid with an irregular-shaped
-geometry containing void regions.  In this case, the LAMMPS default of
-dividing the simulation box volume into a regular-spaced grid of 3d
-bricks, with one equal-volume sub-domain per processor, may assign
-very different numbers of particles per processor.  This can lead to
-poor performance when the simulation is run in parallel.
+Load-balancing is typically most useful if the particles in the
+simulation box have a spatially-varying density distribution or
+where the computational cost varies signficantly between different
+atoms. E.g. a model of a vapor/liquid interface, or a solid with
+an irregular-shaped geometry containing void regions, or
+"hybrid pair style simulations"_pair_hybrid.html which combine
+pair styles with different computational cost.  In these cases, the
+LAMMPS default of dividing the simulation box volume into a
+regular-spaced grid of 3d bricks, with one equal-volume sub-domain
+per procesor, may assign numbers of particles per processor in a
+way that the computational effort varies significantly.  This can
+lead to poor performance when the simulation is run in parallel.
+
+The balancing can be performed with or without per-particle weighting.
+With no weighting, the balancing attempts to assign an equal number of
+particles to each processor.  With weighting, the balancing attempts
+to assign an equal aggregate computational weight to each processor,
+which typically inducces a diffrent number of atoms assigned to each
+processor.
+
+NOTE: The weighting options listed above are documented with the
+"balance"_balance.html command in "this section of the balance
+command"_balance.html#weighted_balance doc page.  That section
+describes the various weighting options and gives a few examples of
+how they can be used.  The weighting options are the same for both the
+fix balance and "balance"_balance.html commands.

 Note that the "processors"_processors.html command allows some control
 over how the box volume is split across processors.  Specifically, for
@ -64,9 +99,9 @@ sub-domains will still have the same shape and same volume.
 On a particular timestep, a load-balancing operation is only performed
 if the current "imbalance factor" in particles owned by each processor
 exceeds the specified {thresh} parameter.  The imbalance factor is
-defined as the maximum number of particles owned by any processor,
-divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.
+defined as the maximum number of particles (or weight) owned by any
+processor, divided by the average number of particles (or weight) per
+processor.  Thus an imbalance factor of 1.0 is perfect balance.

 As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
@ -117,8 +152,8 @@ applied.
 The {rcb} style is a "tiling" method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
-fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.
+fashion so as to have equal numbers of particles (or weight) in each
+sub-box, as in the rightmost diagram above.

 The "grid" methods can be used with either of the
 "comm_style"_comm_style.html command options, {brick} or {tiled}.  The
@ -139,12 +174,9 @@ from scratch.

 :line

-The {group-ID} is currently ignored.  In the future it may be used to
-determine what particles are considered for balancing.  Normally it
-would only makes sense to use the {all} group.  But in some cases it
-may be useful to balance on a subset of the particles, e.g. when
-modeling large nanoparticles in a background of small solvent
-particles.
+The {group-ID} is ignored.  However the impact of balancing on
+different groups of atoms can be affected by using the {group} weight
+style as described below.

 The {Nfreq} setting determines how often a rebalance is performed.  If
 {Nfreq} > 0, then rebalancing will occur every {Nfreq} steps.  Each
@ -225,7 +257,7 @@ than {Niter} and exit early.

 The {rcb} style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
-simulation domain.  The basic idea is as follows.
+simulation domain. The basic idea is as follows.

 The simulation domain is cut into 2 boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
@ -250,10 +282,10 @@ in that sub-box.

 :line

-The {out} keyword writes a text file to the specified {filename} with
-the results of each rebalancing operation.  The file contains the
-bounds of the sub-domain for each processor after the balancing
-operation completes.  The format of the file is compatible with the
+The {out} keyword writes text to the specified {filename} with the
+results of each rebalancing operation.  The file contains the bounds
+of the sub-domain for each processor after the balancing operation
+completes.  The format of the file is compatible with the
 "Pizza.py"_pizza {mdump} tool which has support for manipulating and
 visualizing mesh files.  An example is shown here for a balancing by 4
 processors for a 2d problem:
@ -321,8 +353,8 @@ values in the vector are as follows:
 3 = imbalance factor right before the last rebalance was performed :ul

 As explained above, the imbalance factor is the ratio of the maximum
-number of particles on any processor to the average number of
-particles per processor.
+number of particles (or total weight) on any processor to the average
+number of particles (or total weight) per processor.

 These quantities can be accessed by various "output
 commands"_Section_howto.html#howto_15.  The scalar and vector values
@ -336,11 +368,11 @@ minimization"_minimize.html.

 [Restrictions:]

-For 2d simulations, a "z" cannot appear in {dimstr} for the {shift}
-style.
+For 2d simulations, the {z} style cannot be used.  Nor can a "z"
+appear in {dimstr} for the {shift} style.

 [Related commands:]

-"processors"_processors.html, "balance"_balance.html
+"group"_group.html, "processors"_processors.html, "balance"_balance.html

 [Default:] none
--- a/doc/src/fix_cmap.txt
+++ b/doc/src/fix_cmap.txt
@ -56,7 +56,7 @@ CMAP :pre

       1       1       8      10      12      18      20
       2       5      18      20      22      25      27
-       ... 
+       \[...\]
       N       3     314     315     317      318    330 :pre

 The first column is an index from 1 to N to enumerate the CMAP terms;
@ -66,7 +66,7 @@ remaining 5 columns are the atom IDs of the atoms in the two 4-atom
 dihedrals that overlap to create the CMAP 5-body interaction.  Note
 that the "crossterm" and "CMAP" keywords for the header and body
 sections match those specified in the read_data command following the
-data file name; see the "read_data"_doc/read_data.html doc page for
+data file name; see the "read_data"_read_data.html doc page for
 more details.

 A data file containing CMAP crossterms can be generated from a PDB
@ -124,9 +124,9 @@ LAMMPS"_Section_start.html#start_3 section for more info on packages.

 :line

-(Buck) 
-Buck, Bouguet-Bonnet, Pastor, MacKerell Jr., Biophys J, 90, L36
+:link(Buck)
+[(Buck)] Buck, Bouguet-Bonnet, Pastor, MacKerell Jr., Biophys J, 90, L36
 (2006).

-(Brooks) 
-Brooks, Brooks, MacKerell Jr., J Comput Chem, 30, 1545 (2009).
+:link(Brooks)
+[(Brooks)] Brooks, Brooks, MacKerell Jr., J Comput Chem, 30, 1545 (2009).
--- a/doc/src/fix_colvars.txt
+++ b/doc/src/fix_colvars.txt
@ -39,8 +39,8 @@ metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling
 (US) via a flexible harmonic restraint bias. The colvars library is
 hosted at "http://colvars.github.io/"_http://colvars.github.io/

-This documentation describes only the fix colvars command itself and 
-LAMMPS specific parts of the code.  The full documentation of the 
+This documentation describes only the fix colvars command itself and
+LAMMPS specific parts of the code.  The full documentation of the
 colvars library is available as "this supplementary PDF document"_PDF/colvars-refman-lammps.pdf

 A detailed discussion of the implementation of the portable collective
@ -122,7 +122,7 @@ not a limitation of functionality.

 [Default:]

-The default options are input = NULL, output = out, seed = 1966, unwrap yes, 
+The default options are input = NULL, output = out, seed = 1966, unwrap yes,
 and tstat = NULL.

 :line
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@ -24,6 +24,7 @@ Fixes :h1
   fix_bond_create
   fix_bond_swap
   fix_box_relax
+   fix_cmap
   fix_colvars
   fix_controller
   fix_deform
--- a/doc/src/if.txt
+++ b/doc/src/if.txt
@ -139,7 +139,7 @@ InP, myString, a123, ab_23_cd, etc :pre

 and Boolean operators:

-A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, !A :pre
+A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, A |^ B, !A :pre

 Each A and B is a number or string or a variable reference like $a or
 $\{abc\}, or A or B can be another Boolean expression.
@ -155,9 +155,10 @@ precedence: the unary logical NOT operator "!" has the highest
 precedence, the 4 relational operators "<", "<=", ">", and ">=" are
 next; the two remaining relational operators "==" and "!=" are next;
 then the logical AND operator "&&"; and finally the logical OR
-operator "||" has the lowest precedence.  Parenthesis can be used to
-group one or more portions of an expression and/or enforce a different
-order of evaluation than what would occur with the default precedence.
+operator "||" and logical XOR (exclusive or) operator "|^" have the
+lowest precedence.  Parenthesis can be used to group one or more
+portions of an expression and/or enforce a different order of
+evaluation than what would occur with the default precedence.

 When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
@ -171,9 +172,11 @@ relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are
 non-zero, else it returns 0.0.  The logical OR operator will return
 1.0 if either of its arguments is non-zero, else it returns 0.0.  The
-logical NOT operator returns 1.0 if its argument is 0.0, else it
-returns 0.0.  The 3 logical operators can only be used to operate on
-numbers, not on strings.
+logical XOR operator will return 1.0 if one of its arguments is zero
+and the other non-zero, else it returns 0.0.  The logical NOT operator
+returns 1.0 if its argument is 0.0, else it returns 0.0.  The 3
+logical operators can only be used to operate on numbers, not on
+strings.

 The overall Boolean expression produces a TRUE result if the result is
 non-zero.  If the result is zero, the expression result is FALSE.
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@ -147,6 +147,7 @@ fix_bond_break.html
 fix_bond_create.html
 fix_bond_swap.html
 fix_box_relax.html
+fix_cmap.html
 fix_colvars.html
 fix_controller.html
 fix_deform.html
--- a/doc/src/neb.txt
+++ b/doc/src/neb.txt
@ -48,17 +48,14 @@ follows the discussion in these 3 papers: "(HenkelmanA)"_#HenkelmanA,

 Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see "Section 2.7"_Section_start.html#start_7 of the
-manual.  Note that if you have MPI installed, you can run a
-multi-replica simulation with more replicas (partitions) than you have
-physical processors, e.g you can run a 10-replica simulation on just
-one or two processors.  You will simply not get the performance
-speed-up you would see with one or more physical processors per
-replica.  See "this section"_Section_howto.html#howto_5 of the manual
-for further discussion.
-
-NOTE: The current NEB implementation in LAMMPS only allows there to be
-one processor per replica.
+switch; see "Section 2.7"_Section_start.html#start_7 of the manual.
+Note that if you have MPI installed, you can run a multi-replica
+simulation with more replicas (partitions) than you have physical
+processors, e.g you can run a 10-replica simulation on just one or two
+processors.  You will simply not get the performance speed-up you
+would see with one or more physical processors per replica.  See
+"Section 6.5"_Section_howto.html#howto_5 of the manual for further
+discussion.

 NOTE: As explained below, a NEB calculation perfoms a damped dynamics
 minimization across all the replicas.  The mimimizer uses whatever
@ -255,12 +252,6 @@ An atom map must be defined which it is not by default for "atom_style
 atomic"_atom_style.html problems.  The "atom_modify
 map"_atom_modify.html command can be used to do this.

-The "atom_modify sort 0 0.0" command should be used to turn off atom
-sorting.
-
-NOTE: This sorting restriction will be removed in a future version of
-NEB in LAMMPS.
-
 The minimizers in LAMMPS operate on all atoms in your system, even
 non-NEB atoms, as defined above.  To prevent non-NEB atoms from moving
 during the minimization, you should use the "fix
--- a/doc/src/prd.txt
+++ b/doc/src/prd.txt
@ -63,14 +63,14 @@ event to occur.

 Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see "Section 2.7"_Section_start.html#start_7 of the
-manual.  Note that if you have MPI installed, you can run a
-multi-replica simulation with more replicas (partitions) than you have
-physical processors, e.g you can run a 10-replica simulation on one or
-two processors.  For PRD, this makes little sense, since this offers
-no effective parallel speed-up in searching for infrequent events. See
-"Section 6.5"_Section_howto.html#howto_5 of the manual for further
-discussion.
+switch; see "Section 2.7"_Section_start.html#start_7 of the manual.
+Note that if you have MPI installed, you can run a multi-replica
+simulation with more replicas (partitions) than you have physical
+processors, e.g you can run a 10-replica simulation on one or two
+processors.  However for PRD, this makes little sense, since running a
+replica on virtual instead of physical processors,offers no effective
+parallel speed-up in searching for infrequent events.  See "Section
+6.5"_Section_howto.html#howto_5 of the manual for further discussion.

 When a PRD simulation is performed, it is assumed that each replica is
 running the same model, though LAMMPS does not check for this.
@ -163,7 +163,7 @@ runs for {N} timesteps.  If the {time} value is {clock}, then the
 simulation runs until {N} aggregate timesteps across all replicas have
 elapsed.  This aggregate time is the "clock" time defined below, which
 typically advances nearly M times faster than the timestepping on a
-single replica.
+single replica, where M is the number of replicas.

 :line

@ -183,25 +183,26 @@ coincident events, and the replica number of the chosen event.

 The timestep is the usual LAMMPS timestep, except that time does not
 advance during dephasing or quenches, but only during dynamics.  Note
-that are two kinds of dynamics in the PRD loop listed above.  The
-first is when all replicas are performing independent dynamics,
-waiting for an event to occur.  The second is when correlated events
-are being searched for and only one replica is running dynamics.
+that are two kinds of dynamics in the PRD loop listed above that
+contribute to this timestepping.  The first is when all replicas are
+performing independent dynamics, waiting for an event to occur.  The
+second is when correlated events are being searched for, but only one
+replica is running dynamics.

-The CPU time is the total processor time since the start of the PRD
-run. 
+The CPU time is the total elapsed time on each processor, since the
+start of the PRD run.

 The clock is the same as the timestep except that it advances by M
-steps every timestep during the first kind of dynamics when the M
+steps per timestep during the first kind of dynamics when the M
 replicas are running independently.  The clock advances by only 1 step
-per timestep during the second kind of dynamics, since only a single
+per timestep during the second kind of dynamics, when only a single
 replica is checking for a correlated event.  Thus "clock" time
-represents the aggregate time (in steps) that effectively elapses
+represents the aggregate time (in steps) that has effectively elapsed
 during a PRD simulation on M replicas.  If most of the PRD run is
 spent in the second stage of the loop above, searching for infrequent
 events, then the clock will advance nearly M times faster than it
 would if a single replica was running.  Note the clock time between
-events will be drawn from p(t).
+successive events should be drawn from p(t).

 The event number is a counter that increments with each event, whether
 it is uncorrelated or correlated.
@ -212,14 +213,15 @@ replicas are running independently.  The correlation flag will be 1
 when a correlated event occurs during the third stage of the loop
 listed above, i.e. when only one replica is running dynamics.

-When more than one replica detects an event at the end of the second
-stage, then one of them is chosen at random. The number of coincident 
-events is the number of replicas that detected an event. Normally, we
-expect this value to be 1. If it is often greater than 1, then either
-the number of replicas is too large, or {t_event} is too large.
+When more than one replica detects an event at the end of the same
+event check (every {t_event} steps) during the the second stage, then
+one of them is chosen at random.  The number of coincident events is
+the number of replicas that detected an event.  Normally, this value
+should be 1.  If it is often greater than 1, then either the number of
+replicas is too large, or {t_event} is too large.

-The replica number is the ID of the replica (from 0 to M-1) that
-found the event.
+The replica number is the ID of the replica (from 0 to M-1) in which
+the event occurred.

 :line

@ -286,7 +288,7 @@ This command can only be used if LAMMPS was built with the REPLICA
 package.  See the "Making LAMMPS"_Section_start.html#start_3 section
 for more info on packages.

-{N} and {t_correlate} settings must be integer multiples of
+The {N} and {t_correlate} settings must be integer multiples of
 {t_event}.

 Runs restarted from restart file written during a PRD run will not
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@ -47,7 +47,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
    constants = PI, version, on, off, true, false, yes, no
    thermo keywords = vol, ke, press, etc from "thermo_style"_thermo_style.html
    math operators = (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
-                     x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, !x
+                     x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, x |^ y, !x
    math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
                     sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                     random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
@ -450,7 +450,7 @@ Number: 0.2, 100, 1.0e20, -15.4, etc
 Constant: PI, version, on, off, true, false, yes, no
 Thermo keywords: vol, pe, ebond, etc
 Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, \
-     x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, !x
+     x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, x |^ y, !x
 Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), \
     sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), \
     random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), \
@ -551,9 +551,10 @@ division and the modulo operator "%" are next; addition and
 subtraction are next; the 4 relational operators "<", "<=", ">", and
 ">=" are next; the two remaining relational operators "==" and "!="
 are next; then the logical AND operator "&&"; and finally the logical
-OR operator "||" has the lowest precedence.  Parenthesis can be used
-to group one or more portions of a formula and/or enforce a different
-order of evaluation than what would occur with the default precedence.
+OR operator "||" and logical XOR (exclusive or) operator "|^" have the
+lowest precedence.  Parenthesis can be used to group one or more
+portions of a formula and/or enforce a different order of evaluation
+than what would occur with the default precedence.

 NOTE: Because a unary minus is higher precedence than exponentiation,
 the formula "-2^2" will evaluate to 4, not -4.  This convention is
@ -568,8 +569,10 @@ return 1.0 for all atoms whose x-coordinate is less than 10.0, and 0.0
 for the others.  The logical AND operator will return 1.0 if both its
 arguments are non-zero, else it returns 0.0.  The logical OR operator
 will return 1.0 if either of its arguments is non-zero, else it
-returns 0.0.  The logical NOT operator returns 1.0 if its argument is
-0.0, else it returns 0.0.
+returns 0.0.  The logical XOR operator will return 1.0 if one of its
+arguments is zero and the other non-zero, else it returns 0.0.  The
+logical NOT operator returns 1.0 if its argument is 0.0, else it
+returns 0.0.

 These relational and logical operators can be used as a masking or
 selection operation in a formula.  For example, the number of atoms
--- a/doc/utils/converters/lammpsdoc/lammps_filters.py
+++ b/doc/utils/converters/lammpsdoc/lammps_filters.py
@ -90,3 +90,24 @@ def promote_doc_keywords(content):

 def filter_multiple_horizontal_rules(content):
    return re.sub(r"----------[\s\n]+----------", '', content)
+
+
+def merge_preformatted_sections(content):
+    mergable_section_pattern = re.compile(r"\.\. parsed-literal::\n"
+                                          r"\n"
+                                          r"(?P<listingA>((   [^\n]+\n)|(^\n))+)\n\s*"
+                                          r"^\.\. parsed-literal::\n"
+                                          r"\n"
+                                          r"(?P<listingB>((   [^\n]+\n)|(^\n))+)\n", re.MULTILINE | re.DOTALL)
+
+    m = mergable_section_pattern.search(content)
+
+    while m:
+        content = mergable_section_pattern.sub(r".. parsed-literal::\n"
+                                            r"\n"
+                                            r"\g<listingA>"
+                                            r"\g<listingB>"
+                                            r"\n", content)
+        m = mergable_section_pattern.search(content)
+
+    return content
--- a/doc/utils/converters/lammpsdoc/txt2rst.py
+++ b/doc/utils/converters/lammpsdoc/txt2rst.py
@ -73,10 +73,13 @@ class RSTMarkup(Markup):
    def unescape_rst_chars(self, text):
        text = text.replace('\\*', '*')
        text = text.replace('\\^', '^')
-        text = text.replace('\\_', '_')
+        text = self.unescape_underscore(text)
        text = text.replace('\\|', '|')
        return text

+    def unescape_underscore(self, text):
+        return text.replace('\\_', '_')
+
    def inline_math(self, text):
        start_pos = text.find("\\(")
        end_pos = text.find("\\)")
@ -136,6 +139,7 @@ class RSTFormatting(Formatting):
        return content.strip()

    def preformat(self, content):
+        content = self.markup.unescape_underscore(content)
        if self.indent_level > 0:
            return self.list_indent("\n.. parsed-literal::\n\n" + self.indent(content.rstrip()), self.indent_level)
        return "\n.. parsed-literal::\n\n" + self.indent(content.rstrip())
@ -355,6 +359,7 @@ class Txt2Rst(TxtParser):
        self.document_filters.append(lammps_filters.detect_and_add_command_to_index)
        self.document_filters.append(lammps_filters.filter_multiple_horizontal_rules)
        self.document_filters.append(lammps_filters.promote_doc_keywords)
+        self.document_filters.append(lammps_filters.merge_preformatted_sections)

    def is_ignored_textblock_begin(self, line):
        return line.startswith('<!-- HTML_ONLY -->')
--- a/doc/utils/converters/tests/test_txt2rst.py
+++ b/doc/utils/converters/tests/test_txt2rst.py
@ -169,6 +169,13 @@ class TestFormatting(unittest.TestCase):
                         "       Hello\n"
                         "       World\n\n", s)

+    def test_preformat_formatting_with_underscore(self):
+        s = self.txt2rst.convert("if MPI.COMM_WORLD.rank == 0:\n"
+                                 "    print(\"Potential energy: \", L.eval(\"pe\")) :pre\n")
+        self.assertEqual("\n.. parsed-literal::\n\n"
+                         "   if MPI.COMM_WORLD.rank == 0:\n"
+                         "       print(\"Potential energy: \", L.eval(\"pe\"))\n\n", s)
+
    def test_header_formatting(self):
        s = self.txt2rst.convert("Level 1 :h1\n"
                                 "Level 2 :h2\n"
--- a/examples/balance/in.balance.bond.fast
+++ b/examples/balance/in.balance.bond.fast
@ -43,7 +43,7 @@ fix             2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
 fix             3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5

 comm_style      tiled
-comm_modify     cutoff 7.5
+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
--- a/examples/balance/in.balance.clock.dynamic
+++ b/examples/balance/in.balance.clock.dynamic
@ -0,0 +1,54 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+run		500
+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
+run             500
--- a/examples/balance/in.balance.clock.static
+++ b/examples/balance/in.balance.clock.static
@ -0,0 +1,48 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+variable	factor index 1.0
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+group		slow type 2
+balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+
+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
+balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+run		250
+balance		1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt 
+run 		250
--- a/examples/balance/in.balance.group.dynamic
+++ b/examples/balance/in.balance.group.dynamic
@ -0,0 +1,47 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+variable	factor index 1.0
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+group		slow type 2
+balance		1.0 shift x 5 1.1 &
+                weight group 2 fast 1.0 slow ${factor} # out weighted.txt
+fix		0 all balance 10 1.0 shift x 5 1.1 &
+                weight group 2 fast 1.0 slow ${factor}
+
+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
--- a/examples/balance/in.balance.group.static
+++ b/examples/balance/in.balance.group.static
@ -0,0 +1,54 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+variable	factor index 1.0
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+
+balance		1.0 x uniform
+
+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
+
+balance		1.0 x uniform
+
+group		fast type 1
+group		slow type 2
+balance		1.0 shift x 5 1.1 &
+                weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
+
+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
--- a/examples/balance/in.balance.kspace
+++ b/examples/balance/in.balance.kspace
@ -0,0 +1,47 @@
+# 3d Lennard-Jones melt
+
+units		lj
+#atom_style	charge
+processors      * 1 1
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+#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
+group		slow type 2
+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
--- a/examples/balance/in.balance.neigh.dynamic
+++ b/examples/balance/in.balance.neigh.dynamic
@ -0,0 +1,53 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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} ${maximb}"
+
+fix		1 all nve
+
+#dump		id all atom 50 dump.melt
+#dump		id all custom 50 dump.lammpstrj id type x y z c_p
+
+#dump		2 all image 25 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mp4 c_p type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
+
+thermo		50
+run		500
+run		500
+run             500
+run             500
+
--- a/examples/balance/in.balance.neigh.rcb
+++ b/examples/balance/in.balance.neigh.rcb
@ -0,0 +1,53 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+velocity	all create 1.0 87287
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0 2.5
+pair_coeff      * 2 1.0 1.0 5.0
+
+comm_style	tiled
+
+neighbor	0.3 bin
+neigh_modify	every 2 delay 4 check yes
+fix		p all property/atom d_WEIGHT
+fix		0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
+compute		p all property/atom d_WEIGHT
+variable	maximb equal f_0[1]
+variable	iter   equal f_0[2]
+variable 	prev   equal f_0[3]
+variable	final  equal f_0
+
+#fix		3 all print 50 "${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
+run             250
+
--- a/examples/balance/in.balance.neigh.static
+++ b/examples/balance/in.balance.neigh.static
@ -0,0 +1,51 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+variable	factor index 1.0
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+
+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
+balance		1.0 shift x 10 1.0 weight neigh 0.8
+run             250 post no
+balance		1.0 shift x 10 1.0 weight neigh 0.8
+run             250 post no
+balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+run             250
+balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+run             250
+
--- a/examples/balance/in.balance.var.dynamic
+++ b/examples/balance/in.balance.var.dynamic
@ -0,0 +1,66 @@
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+processors      * 1 1
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	3 box
+create_atoms	1 box
+mass		* 1.0
+
+region		long block 3 6 0 10 0 10
+set             region long type 2
+
+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
+group		slow type 2
+balance		1.0 shift x 10 1.0 &
+                weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+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
+run		500
+
+balance		1.0 shift x 10 1.0 &
+                weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
+
+fix		0 all balance 50 1.0 shift x 5 1.0 &
+                weight var lastweight weight neigh 0.5 weight store WEIGHT
+
+run             500
+run             500
--- a/examples/balance/log.15Feb16.balance.bond.fast.g++.1
+++ b/examples/balance/log.15Feb16.balance.bond.fast.g++.1
@ -1,225 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 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)
-  1 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
-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    all all 1 1.0 1.5
-Neighbor list info ...
-  2 neighbor list requests
-  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
-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 7.5
-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 ...
-  1 neighbor list requests
-  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 = 7.5
-  binsize = 1.4 -> bins = 42 29 1
-Memory usage per processor = 4.44301 Mbytes
-Step Temp E_pair Press 10[3] 10 
-       0    25.701528   -2.2032569    3.1039469            1            1 
-     100    27.623422    -6.228166    2.6542136            1            1 
-     200     33.35302   -15.746749    3.2018248            1            1 
-     300     39.17734     -24.1557    4.9116986            1            1 
-     400    41.660701   -27.615203    8.6214678            1            1 
-     500    37.154935   -24.096962    3.2656162            1            1 
-     600    35.061294    -21.52655    2.3693223            1            1 
-     700    37.204395   -22.313267    2.7108913            1            1 
-     800    39.050704   -24.972147    5.5398741            1            1 
-     900     38.37275   -24.777769    3.9291488            1            1 
-    1000    39.147816   -26.003699    4.3586203            1            1 
-    1100    36.084337    -24.88638    4.5496174            1            1 
-    1200    32.404559   -20.810803    6.0760128            1            1 
-    1300    32.625538   -19.709411    4.3718289            1            1 
-    1400    32.246777   -18.785184     3.435959            1            1 
-    1500    29.174368   -17.434726    2.2702916            1            1 
-    1600    27.359273    -15.40756     1.033659            1            1 
-    1700    26.046626   -14.318045   0.87714473            1            1 
-    1800    24.540401   -13.017686   0.84464169            1            1 
-    1900    26.259688   -12.777739   0.80954004            1            1 
-    2000    27.491023   -13.363863    1.4519188            1            1 
-    2100    27.839831   -13.709118    3.0184763            1            1 
-    2200    26.669065   -12.710422    1.4560094            1            1 
-    2300     26.86742   -12.730386   0.16986139            1            1 
-    2400    26.375504   -12.476682     1.907352            1            1 
-    2500    26.581263   -12.530908    1.5507765            1            1 
-    2600     27.67091   -12.922702    2.0391206            1            1 
-    2700    27.158784   -13.306789    3.7355268            1            1 
-    2800    25.635671   -13.502047    2.9431633            1            1 
-    2900    24.648357   -12.388002   0.44910075            1            1 
-    3000    22.988768   -10.685349   0.37214853            1            1 
-    3100    21.788719   -10.171928  -0.95734833            1            1 
-    3200    22.707514   -9.6682633  -0.32868418            1            1 
-    3300    22.907772   -10.612766 -0.024319089            1            1 
-    3400    24.276426   -10.802246   0.44731188            1            1 
-    3500    25.086959   -10.797849    2.3218091            1            1 
-    3600    26.064365   -12.589537    1.2460738            1            1 
-    3700    24.656426   -11.956895   0.57862216            1            1 
-    3800    22.316856   -11.174148   -0.7567936            1            1 
-    3900    22.590299   -9.5928781    0.4127727            1            1 
-    4000    22.353461   -9.5887736  -0.34247396            1            1 
-    4100    24.103395     -9.76584   0.98989862            1            1 
-    4200     23.92261   -10.566828  -0.71536268            1            1 
-    4300     24.44409   -11.358378   0.37166197            1            1 
-    4400    24.772419   -11.324888   0.26732853            1            1 
-    4500    23.150748   -11.309892  -0.43134573            1            1 
-    4600    24.008361   -10.212365   0.43277527            1            1 
-    4700    25.107401   -9.5753673  0.020406689            1            1 
-    4800    23.658604   -8.9131426   0.46554745            1            1 
-    4900    22.530251    -9.023311 -0.014405315            1            1 
-    5000    23.110692   -9.6567397    0.9033234            1            1 
-    5100    23.760144   -9.7623416   0.32059726            1            1 
-    5200    25.048012   -9.6748253   0.66411561            1            1 
-    5300     24.09835   -9.7867216   0.61128267            1            1 
-    5400    22.984982   -9.9464053   0.28096544            1            1 
-    5500    22.502003   -9.9294451  -0.53666181            1            1 
-    5600    23.712298   -10.054318   0.64334761            1            1 
-    5700    23.350796   -10.217344    2.1979894            1            1 
-    5800    25.246549   -12.458753  0.055553025            1            1 
-    5900    24.422272   -10.641177   0.82506839            1            1 
-    6000    22.478315   -10.629525    -0.774321            1            1 
-    6100    22.970846   -10.218868   0.59819592            1            1 
-    6200    24.500063   -10.355481   0.55427078            1            1 
-    6300    22.358071   -9.9041539   0.89500518            1            1 
-    6400    23.924951   -11.121442  0.045999129            1            1 
-    6500     24.83773   -10.464191    2.0048038            1            1 
-    6600    24.752158   -9.9939162   0.53794465            1            1 
-    6700    23.073765   -9.3662561   0.38618685            1            1 
-    6800    21.940219   -8.4948475  -0.25184019            1            1 
-    6900     22.23783   -8.8668868 0.0072863367            1            1 
-    7000    25.667836   -10.473211   0.59852886            1            1 
-    7100    23.352123   -9.0862268   0.85289283            1            1 
-    7200    24.072107   -9.4020576  0.090222808            1            1 
-    7300    22.806746   -8.4687857  -0.46892989            1            1 
-    7400    24.798425   -9.1144357  -0.38738146            1            1 
-    7500    24.748499   -9.1560558   0.94929896            1            1 
-    7600    25.364753   -10.176533    0.2649225            1            1 
-    7700    25.137988   -9.6617897    1.3920543            1            1 
-    7800    25.502583   -10.320832   0.64812816            1            1 
-    7900      24.5208   -9.9466543 -0.084071026            1            1 
-    8000    24.653522   -10.312942   0.32535023            1            1 
-    8100    23.129565   -9.6250435  0.016356303            1            1 
-    8200     23.82421   -9.7608023   0.11631418            1            1 
-    8300    25.081262   -9.3510452   0.92337854            1            1 
-    8400    24.328205   -9.2875396   0.28266968            1            1 
-    8500    25.041711   -11.254976  -0.21368615            1            1 
-    8600    24.111473   -9.0389585    1.2102938            1            1 
-    8700     23.50066   -9.0926498   0.78819229            1            1 
-    8800    23.840962   -9.3434474  0.091313007            1            1 
-    8900    23.081841   -9.0635966   0.56672001            1            1 
-    9000    24.712103   -9.3243213   0.60301629            1            1 
-    9100    24.457422    -9.439298  -0.60457515            1            1 
-    9200    25.070662   -9.1945782    1.2399235            1            1 
-    9300    25.019869   -8.7910068   0.42340497            1            1 
-    9400     24.23662   -9.3111098  -0.75379175            1            1 
-    9500    24.836827   -8.7324281   0.81857501            1            1 
-    9600    24.901993   -8.6624128   0.84890877            1            1 
-    9700    24.936686   -8.9869503    1.9627894            1            1 
-    9800    25.393368   -9.8538595   0.45344428            1            1 
-    9900    25.942336   -9.7854728   0.68352091            1            1 
-   10000    24.636319   -9.3369442   0.62793231            1            1 
-Loop time of 1.67474 on 1 procs for 10000 steps with 361 atoms
-
-Performance: 2579511.004 tau/day, 5971.090 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
-Pair    | 0.47884    | 0.47884    | 0.47884    |   0.0 | 28.59
-Bond    | 0.24918    | 0.24918    | 0.24918    |   0.0 | 14.88
-Neigh   | 0.82974    | 0.82974    | 0.82974    |   0.0 | 49.54
-Comm    | 0.01265    | 0.01265    | 0.01265    |   0.0 |  0.76
-Output  | 0.00085878 | 0.00085878 | 0.00085878 |   0.0 |  0.05
-Modify  | 0.075636   | 0.075636   | 0.075636   |   0.0 |  4.52
-Other   |            | 0.02783    |            |       |  1.66
-
-Nlocal:    361 ave 361 max 361 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    2421 ave 2421 max 2421 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 2421
-Ave neighs/atom = 6.70637
-Ave special neighs/atom = 5.61773
-Neighbor list builds = 4937
-Dangerous builds = 5
-Total wall time: 0:00:01
--- a/examples/balance/log.15Feb16.balance.bond.fast.g++.4
+++ b/examples/balance/log.15Feb16.balance.bond.fast.g++.4
@ -1,225 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 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
-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    all all 1 1.0 1.5
-Neighbor list info ...
-  2 neighbor list requests
-  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
-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 7.5
-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 ...
-  1 neighbor list requests
-  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 = 7.5
-  binsize = 1.4 -> bins = 42 29 1
-Memory usage per processor = 4.49421 Mbytes
-Step Temp E_pair Press 10[3] 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   -24.096947    3.2656178    1.3296399    1.0193906 
-     600    35.059889   -21.524279     2.372849    1.3296399    1.0083102 
-     700     36.70516    -21.98396    3.2995108    1.3296399    1.0083102 
-     800     39.53521   -25.672748    4.3257712    1.3961219    1.0083102 
-     900    38.566797   -24.778382    4.1874914    1.3739612    1.0083102 
-    1000    37.506157   -25.381025    5.6634589    1.4182825    1.0193906 
-    1100    34.186888   -23.460558    5.2123037    1.2963989    1.0083102 
-    1200    33.302788   -22.509552    4.9394032    1.1745152    1.0193906 
-    1300    33.271956   -22.831342    4.5519649    1.1966759    1.0083102 
-    1400    30.344677   -20.654604    4.1641375    1.0969529    1.0193906 
-    1500    27.292624   -18.180523    1.0686706    1.1412742    1.0083102 
-    1600    26.787948   -15.907011    1.7236133    1.1745152    1.0193906 
-    1700    25.708419   -15.568774   0.73006531    1.1080332    1.0193906 
-    1800    26.523196   -14.641077   0.78443231    1.1301939    1.0083102 
-    1900    25.151151   -13.927975    1.1760729    1.1080332    1.0193906 
-    2000    27.637036   -15.055467    1.5903524    1.1301939    1.0083102 
-    2100    27.642772   -14.038356    2.4101976    1.2077562    1.0083102 
-    2200    27.178261   -13.277262    1.9252291    1.1745152    1.0193906 
-    2300    25.615526    -12.67851   0.88527229    1.1634349    1.0083102 
-    2400    24.918218   -13.029669   0.95714212    1.1966759    1.0193906 
-    2500    27.302154    -13.02629    1.3556788    1.1080332    1.0193906 
-    2600    26.798157    -13.78042     2.703198    1.1855956    1.0083102 
-    2700     27.24573   -16.504845    3.1771274    1.1523546    1.0193906 
-    2800    24.592313   -14.795322    1.6473982    1.0969529    1.0193906 
-    2900    22.803769   -13.043913   0.71978239    1.0969529    1.0083102 
-    3000    21.388681   -13.323114   -1.3437735    1.0858726    1.0083102 
-    3100    21.929044   -11.627262  -0.38509856    1.1191136    1.0083102 
-    3200    22.350115   -10.438826    0.7833392    1.0526316    1.0083102 
-    3300    22.619011   -9.9110914    1.4143766    1.1191136    1.0193906 
-    3400    24.251234   -11.712256    1.4299187    1.0969529    1.0193906 
-    3500    25.633796   -12.609976    1.4809529    1.0969529    1.0083102 
-    3600    23.070279   -11.178798   0.35315388    1.1191136    1.0083102 
-    3700    22.635771   -10.360523  0.060253018    1.1412742    1.0193906 
-    3800    20.746426   -9.7066538   0.24549731    1.0526316    1.0083102 
-    3900    22.467121   -10.469368    0.9854352    1.0969529    1.0193906 
-    4000    22.658639   -10.781605  0.014232783    1.1191136    1.0083102 
-    4100    22.839698   -10.528796    1.3995223    1.0526316    1.0083102 
-    4200     23.52621   -12.150065   0.74863439    1.0747922    1.0193906 
-    4300    24.401948   -11.703236   0.25019621    1.0637119    1.0193906 
-    4400    22.769001   -11.763045 -0.033044917    1.1412742    1.0083102 
-    4500    22.170178   -11.572473  -0.40444128    1.0526316    1.0083102 
-    4600    22.409231   -10.761099 -0.012942618    1.0747922    1.0083102 
-    4700    22.953641   -10.999181   0.17199357    1.0637119    1.0083102 
-    4800    22.746977    -10.69943 -0.050664647    1.0526316    1.0083102 
-    4900    23.784023   -10.353932   0.55400224    1.0747922    1.0304709 
-    5000    23.250563   -11.567067  -0.23735032    1.0637119    1.0083102 
-    5100    22.521138   -10.661998   0.50094359    1.0747922    1.0083102 
-    5200    21.318659   -9.5996948   0.75683786    1.0637119    1.0193906 
-    5300    21.603355   -10.042239   -0.2376815    1.0637119    1.0083102 
-    5400    21.350407   -10.181041  -0.87085628    1.1745152    1.0193906 
-    5500    22.430002   -10.535576   0.47962005    1.1191136    1.0193906 
-    5600    22.459036   -11.914086   0.47719353    1.0858726    1.0193906 
-    5700    23.348257   -12.888911   0.55511547    1.0858726    1.0193906 
-    5800    23.357742   -12.328566     0.734193    1.0526316    1.0193906 
-    5900    24.002277   -11.439187   0.23688862    1.0858726    1.0193906 
-    6000    22.398563   -10.682615   0.28777592    1.0747922    1.0193906 
-    6100     22.23883   -10.838986  -0.17956279    1.1080332    1.0083102 
-    6200    21.930735   -11.182485  0.044031465    1.0526316    1.0193906 
-    6300    22.658226   -11.142419  0.060550217    1.0526316    1.0193906 
-    6400    22.375935     -11.1764 -0.027267206    1.0526316    1.0193906 
-    6500    21.553541   -9.9609653    1.0562139    1.0858726    1.0193906 
-    6600    23.339323   -10.988956   0.19462502    1.0526316    1.0083102 
-    6700    22.506968   -11.276791   0.50225378    1.0969529    1.0083102 
-    6800    22.991741   -10.292043    1.3278137    1.0858726    1.0193906 
-    6900    22.716461   -10.540264     1.090723    1.0304709    1.0083102 
-    7000     20.88433   -10.566053  -0.47976012    1.0969529    1.0193906 
-    7100    22.034864    -10.27774   0.24169213    1.0193906    1.0083102 
-    7200    23.107403   -10.304771   0.39888005    1.0969529    1.0304709 
-    7300    22.734104   -9.8038963    1.1986757    1.0858726    1.0083102 
-    7400    23.566402   -10.560548    1.0213434    1.1080332    1.0193906 
-    7500    23.651346   -10.596902     1.290057    1.0969529    1.0083102 
-    7600    23.181407   -10.247073   0.80701327    1.0526316    1.0083102 
-    7700    23.778698   -10.659208   0.54327672    1.0304709    1.0193906 
-    7800    22.655159   -10.183303   0.81382393    1.0747922    1.0193906 
-    7900    22.897008   -10.849819   0.56424197    1.0415512    1.0083102 
-    8000    23.698074   -10.398048   0.42170034    1.0747922    1.0083102 
-    8100    22.726563   -9.8563277   0.30293638    1.0193906    1.0193906 
-    8200    23.424699   -10.687885   0.54222367    1.0415512    1.0083102 
-    8300    22.921826   -10.919492   0.55264172    1.0747922    1.0083102 
-    8400    23.220159   -9.7725217    1.2872547    1.1080332    1.0083102 
-    8500    23.606204   -9.7070499    1.0340181    1.0747922    1.0193906 
-    8600    23.008166   -10.451507  -0.42524326    1.0747922    1.0083102 
-    8700      22.4959   -10.278782   0.19535494    1.0858726    1.0083102 
-    8800    25.153658      -10.757    1.5966743    1.0193906    1.0193906 
-    8900    23.206798   -10.486994    1.2031737    1.0637119    1.0083102 
-    9000    22.726684   -10.406196   0.10165144    1.0858726    1.0304709 
-    9100    22.504045    -9.638919  -0.80560991    1.0747922    1.0083102 
-    9200    21.431928    -9.073801    0.3773795    1.0415512    1.0193906 
-    9300    23.596502   -11.045041   -0.3135787    1.0858726    1.0083102 
-    9400    25.308669   -11.931174    1.3143518    1.0526316    1.0193906 
-    9500    24.394499   -10.661499   0.82236963    1.0969529    1.0193906 
-    9600    21.987451   -9.5632699   0.30728292    1.0858726    1.0193906 
-    9700    22.150748   -9.5707928   -0.1239396    1.0526316    1.0193906 
-    9800    23.347328   -9.7899306   0.29737715    1.0193906    1.0083102 
-    9900    20.310207   -9.4839992   -1.2980277    1.0193906    1.0193906 
-   10000    22.978427   -9.9593786  -0.45943368    1.0526316    1.0083102 
-Loop time of 0.815364 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 5298244.819 tau/day, 12264.456 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
-Pair    | 0.12547    | 0.13632    | 0.14796    |   2.6 | 16.72
-Bond    | 0.05547    | 0.06023    | 0.064582   |   1.7 |  7.39
-Neigh   | 0.28201    | 0.28972    | 0.298      |   1.1 | 35.53
-Comm    | 0.16858    | 0.19467    | 0.22096    |   4.3 | 23.88
-Output  | 0.0017931  | 0.0019639  | 0.0023253  |   0.5 |  0.24
-Modify  | 0.039718   | 0.040559   | 0.041364   |   0.4 |  4.97
-Other   |            | 0.09189    |            |       | 11.27
-
-Nlocal:    90.25 ave 91 max 90 min
-Histogram: 3 0 0 0 0 0 0 0 0 1
-Nghost:    195.25 ave 202 max 185 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Neighs:    629.5 ave 731 max 543 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 2518
-Ave neighs/atom = 6.97507
-Ave special neighs/atom = 5.61773
-Neighbor list builds = 4874
-Dangerous builds = 0
-Total wall time: 0:00:00
--- a/examples/balance/log.15Feb16.balance.bond.slow.g++.1
+++ b/examples/balance/log.15Feb16.balance.bond.slow.g++.1
@ -1,524 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 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)
-  1 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
-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    all all 1 1.0 1.5
-Neighbor list info ...
-  2 neighbor list requests
-  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
-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 ...
-  1 neighbor list requests
-  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
-Memory usage per processor = 6.31529 Mbytes
-Step Temp E_pair Press 10[3] 10 
-       0   0.57437856            0   0.26099453            1            1 
-     100   0.29756515            0   0.10149401            1            1 
-     200   0.35394813            0  0.075159099            1            1 
-     300   0.39245849            0  0.033002384            1            1 
-     400   0.34078347            0 -0.020825841            1            1 
-     500   0.35201095            0 -0.062637506            1            1 
-     600   0.34014717            0  -0.11122965            1            1 
-     700    0.3323524            0  -0.11598015            1            1 
-     800   0.35116047            0 -0.096162395            1            1 
-     900   0.35695352            0  -0.01385176            1            1 
-    1000   0.36986539            0  0.056772858            1            1 
-    1100   0.34584644            0  0.084941323            1            1 
-    1200   0.31921435            0   0.10545078            1            1 
-    1300   0.32952819            0     0.124902            1            1 
-    1400   0.34497365            0   0.12662081            1            1 
-    1500   0.33429243            0  0.096230972            1            1 
-    1600   0.33765387            0  0.025800542            1            1 
-    1700   0.35134464            0  -0.04422593            1            1 
-    1800   0.35003859            0 -0.096745576            1            1 
-    1900   0.33839618            0 -0.095465943            1            1 
-    2000   0.33732078            0 -0.094652802            1            1 
-    2100   0.34552238            0 -0.076729261            1            1 
-    2200   0.34893142            0 -0.036853228            1            1 
-    2300   0.35379341            0  0.021124847            1            1 
-    2400   0.34829744            0   0.09230184            1            1 
-    2500   0.33038141            0    0.1399855            1            1 
-    2600   0.30983019            0   0.12754742            1            1 
-    2700   0.32992561            0   0.10485138            1            1 
-    2800   0.34604747            0  0.066174138            1            1 
-    2900    0.3444791            0  0.036590652            1            1 
-    3000   0.34721342            0 -0.023793368            1            1 
-    3100   0.33404314            0  -0.08374223            1            1 
-    3200   0.33019355            0  -0.12715599            1            1 
-    3300   0.33515177            0  -0.12217394            1            1 
-    3400   0.33628481            0 -0.070877624            1            1 
-    3500   0.34257038            0 -0.021612062            1            1 
-    3600   0.32838009            0  0.030131228            1            1 
-    3700   0.34462142            0  0.074586378            1            1 
-    3800   0.30891825            0   0.10605673            1            1 
-    3900   0.33847951            0   0.13956139            1            1 
-    4000   0.32952079            0   0.12688129            1            1 
-    4100   0.32646772            0  0.081089042            1            1 
-    4200   0.35399503            0  0.013422873            1            1 
-    4300   0.33154914            0 -0.050919508            1            1 
-    4400   0.34113556            0    -0.083171            1            1 
-    4500   0.32651708            0   -0.1063133            1            1 
-    4600   0.34359609            0   -0.1076395            1            1 
-    4700   0.34973537            0 -0.088231606            1            1 
-    4800   0.35198515            0 -0.020901044            1            1 
-    4900   0.35187284            0  0.043645941            1            1 
-    5000   0.34887336            0  0.095698609            1            1 
-    5100   0.30308163            0   0.11649328            1            1 
-    5200   0.32401285            0   0.12072411            1            1 
-    5300   0.33025072            0   0.10933161            1            1 
-    5400   0.33288012            0  0.078356448            1            1 
-    5500   0.35142492            0  0.036958063            1            1 
-    5600   0.35125368            0 -0.041371343            1            1 
-    5700   0.34547744            0 -0.096450846            1            1 
-    5800   0.30939887            0  -0.12356656            1            1 
-    5900   0.32315628            0  -0.11338676            1            1 
-    6000   0.34117485            0 -0.066198961            1            1 
-    6100   0.35298043            0 -0.016172816            1            1 
-    6200   0.35130653            0  0.027660468            1            1 
-    6300   0.35398766            0  0.087221238            1            1 
-    6400   0.30963379            0   0.11990957            1            1 
-    6500    0.3174541            0   0.14103528            1            1 
-    6600   0.31989791            0   0.11575506            1            1 
-    6700   0.33811477            0  0.060747353            1            1 
-    6800    0.3424043            0  0.010357152            1            1 
-    6900   0.34804319            0 -0.042621786            1            1 
-    7000   0.35357865            0 -0.067248959            1            1 
-    7100   0.33556885            0  -0.10983726            1            1 
-    7200   0.33531101            0    -0.112179            1            1 
-    7300   0.35742607            0 -0.078405267            1            1 
-    7400   0.34577559            0  -0.01985432            1            1 
-    7500    0.3498641            0  0.052289439            1            1 
-    7600   0.33773715            0  0.092939035            1            1 
-    7700   0.33093497            0   0.11924405            1            1 
-    7800   0.31435814            0   0.12701724            1            1 
-    7900   0.33132217            0   0.10793075            1            1 
-    8000   0.33451798            0  0.077993125            1            1 
-    8100   0.35188371            0  0.019929977            1            1 
-    8200   0.33645742            0 -0.039302079            1            1 
-    8300    0.3415632            0 -0.098067982            1            1 
-    8400   0.30619282            0  -0.12952879            1            1 
-    8500   0.34446484            0 -0.098084709            1            1 
-    8600   0.33761673            0  -0.07069818            1            1 
-    8700   0.34495452            0 -0.022458056            1            1 
-    8800   0.33502983            0  0.027742411            1            1 
-    8900   0.35418591            0  0.092390134            1            1 
-    9000   0.31648387            0   0.12467398            1            1 
-    9100   0.33994825            0   0.14460327            1            1 
-    9200   0.33822571            0   0.11273284            1            1 
-    9300   0.33260773            0  0.060063671            1            1 
-    9400   0.36140305            0  0.021427642            1            1 
-    9500   0.34273562            0 -0.034064202            1            1 
-    9600   0.33867054            0 -0.089076906            1            1 
-    9700   0.32088235            0  -0.12027075            1            1 
-    9800    0.3320823            0  -0.11602794            1            1 
-    9900   0.33916442            0 -0.080281044            1            1 
-   10000   0.34852268            0  -0.01000914            1            1 
-   10100   0.32955942            0   0.04258493            1            1 
-   10200   0.34487898            0  0.086971308            1            1 
-   10300   0.32325593            0   0.11558149            1            1 
-   10400   0.30927871            0   0.12239437            1            1 
-   10500   0.33176799            0   0.12285937            1            1 
-   10600   0.35120027            0  0.084897432            1            1 
-   10700   0.33129697            0 0.0053089279            1            1 
-   10800   0.36028769            0  -0.04280715            1            1 
-   10900   0.35552287            0 -0.084955999            1            1 
-   11000    0.3406024            0 -0.096554577            1            1 
-   11100   0.33041202            0  -0.10703492            1            1 
-   11200   0.32442686            0 -0.084328121            1            1 
-   11300   0.35952468            0 -0.020191965            1            1 
-   11400   0.34610624            0   0.03440148            1            1 
-   11500    0.3415612            0    0.1041929            1            1 
-   11600   0.34040042            0   0.13215705            1            1 
-   11700   0.33555094            0   0.12738686            1            1 
-   11800    0.3458647            0   0.10963398            1            1 
-   11900   0.33836678            0  0.067253864            1            1 
-   12000   0.34853314            0   0.03201448            1            1 
-   12100   0.34600048            0 -0.034833402            1            1 
-   12200   0.33145631            0  -0.09865675            1            1 
-   12300   0.32848884            0   -0.1248489            1            1 
-   12400    0.3321344            0  -0.11266575            1            1 
-   12500   0.32622305            0 -0.061634993            1            1 
-   12600   0.36213537            0 -0.0090593315            1            1 
-   12700   0.34673866            0  0.036734645            1            1 
-   12800   0.34606618            0  0.086267678            1            1 
-   12900   0.34271431            0   0.12415522            1            1 
-   13000   0.31993287            0   0.13879926            1            1 
-   13100    0.3422918            0   0.11978905            1            1 
-   13200   0.33055236            0  0.062620483            1            1 
-   13300   0.34652207            0 0.0043833459            1            1 
-   13400   0.33574661            0  -0.04691024            1            1 
-   13500   0.33940837            0 -0.074241604            1            1 
-   13600   0.32093414            0   -0.1078027            1            1 
-   13700   0.34336597            0  -0.10544097            1            1 
-   13800   0.35806461            0 -0.072531559            1            1 
-   13900   0.35209713            0 -0.018851408            1            1 
-   14000   0.35702629            0  0.061046366            1            1 
-   14100   0.33234093            0  0.094086465            1            1 
-   14200    0.3459466            0   0.12186656            1            1 
-   14300    0.3327428            0   0.11396572            1            1 
-   14400   0.32409443            0   0.10658903            1            1 
-   14500   0.35022184            0  0.083558031            1            1 
-   14600   0.34823843            0  0.024605569            1            1 
-   14700   0.35298973            0 -0.040418888            1            1 
-   14800   0.33679845            0  -0.10067728            1            1 
-   14900   0.32790966            0  -0.10925568            1            1 
-   15000   0.34208495            0  -0.09568004            1            1 
-   15100   0.33647529            0 -0.055652929            1            1 
-   15200   0.35328398            0 -0.020236536            1            1 
-   15300   0.34252669            0  0.026434179            1            1 
-   15400   0.34409435            0  0.094410599            1            1 
-   15500   0.32288994            0   0.12034455            1            1 
-   15600   0.32109689            0   0.13645185            1            1 
-   15700   0.33681572            0  0.098607746            1            1 
-   15800   0.33635195            0   0.05570715            1            1 
-   15900   0.34289757            0  0.013849092            1            1 
-   16000   0.34225547            0 -0.035597548            1            1 
-   16100   0.33660991            0 -0.076931881            1            1 
-   16200   0.32802152            0  -0.12765884            1            1 
-   16300    0.3469374            0  -0.10785455            1            1 
-   16400   0.34053641            0 -0.070259853            1            1 
-   16500   0.34610591            0 -0.014315306            1            1 
-   16600   0.35109001            0  0.041251169            1            1 
-   16700   0.34336905            0  0.077996627            1            1 
-   16800   0.33277414            0   0.11053634            1            1 
-   16900   0.32183338            0   0.11680626            1            1 
-   17000   0.34044352            0   0.10806555            1            1 
-   17100   0.32967873            0  0.067759786            1            1 
-   17200   0.36172278            0 -0.0048631904            1            1 
-   17300   0.35619435            0  -0.04215545            1            1 
-   17400   0.34540936            0 -0.093994174            1            1 
-   17500   0.33193585            0 -0.098831315            1            1 
-   17600    0.3544756            0 -0.085660403            1            1 
-   17700   0.34505209            0 -0.069640515            1            1 
-   17800   0.36291124            0 -0.0063088133            1            1 
-   17900   0.34255705            0  0.046794555            1            1 
-   18000   0.34163238            0   0.11767705            1            1 
-   18100    0.3466445            0    0.1351712            1            1 
-   18200   0.33037668            0   0.12703659            1            1 
-   18300   0.33677404            0   0.10956306            1            1 
-   18400   0.34978954            0  0.087193072            1            1 
-   18500   0.33354363            0  0.051095814            1            1 
-   18600   0.34651729            0 0.0056245561            1            1 
-   18700   0.32622232            0 -0.047319269            1            1 
-   18800   0.32978847            0 -0.054929416            1            1 
-   18900   0.34192451            0 -0.037252471            1            1 
-   19000   0.34061294            0 -0.001167235            1            1 
-   19100   0.34194478            0  0.016945224            1            1 
-   19200   0.33321765            0  0.050665354            1            1 
-   19300   0.33197783            0  0.080470585            1            1 
-   19400   0.33284715            0   0.12423599            1            1 
-   19500   0.33867856            0   0.12689524            1            1 
-   19600   0.36092786            0   0.11417704            1            1 
-   19700   0.34270183            0  0.069038291            1            1 
-   19800   0.34880695            0  0.042483681            1            1 
-   19900   0.33903644            0  0.034788638            1            1 
-   20000   0.32590125            0  0.011383785            1            1 
-   20100   0.30358859            0 0.0030743554            1            1 
-   20200   0.31830224            0  0.017637826            1            1 
-   20300   0.34195438            0  0.072811099            1            1 
-   20400   0.31249563            0   0.10063541            1            1 
-   20500   0.31544938            0    0.1405794            1            1 
-   20600   0.30071644            0   0.12763486            1            1 
-   20700    0.2890265            0    0.1136651            1            1 
-   20800   0.28962296            0  0.094481978            1            1 
-   20900   0.29447212            0    0.0967165            1            1 
-   21000   0.31159961            0  0.067307231            1            1 
-   21100   0.30490648            0  0.017689358            1            1 
-   21200   0.30687262            0 -0.016055512            1            1 
-   21300   0.30083286            0 -0.0014988997            1            1 
-   21400   0.32070426            0  0.015960302            1            1 
-   21500   0.31439311            0  0.038170385            1            1 
-   21600   0.32617832            0  0.043263788            1            1 
-   21700   0.35151793            0  0.066302727            1            1 
-   21800   0.35912885            0  0.070099103            1            1 
-   21900   0.32451958            0  0.068935768            1            1 
-   22000   0.35219298            0  0.067161227            1            1 
-   22100   0.34857705            0  0.032731746            1            1 
-   22200   0.34750227            0 0.0056917695            1            1 
-   22300   0.34766017            0 -0.0027090483            1            1 
-   22400   0.33426062            0 -0.023196063            1            1 
-   22500   0.34174625            0 -0.025019717            1            1 
-   22600    0.3356145            0 -0.029707418            1            1 
-   22700    0.3362653            0 -0.035815733            1            1 
-   22800   0.33973405            0 -0.0024705835            1            1 
-   22900   0.33813085            0 0.0077527467            1            1 
-   23000   0.33339981            0  0.028340744            1            1 
-   23100   0.34079832            0  0.018521302            1            1 
-   23200   0.33074548            0  0.032378405            1            1 
-   23300   0.32965664            0  0.035989589            1            1 
-   23400   0.30927749            0  0.024581106            1            1 
-   23500   0.32890632            0   0.01092479            1            1 
-   23600   0.34137438            0 0.0094839745            1            1 
-   23700   0.34512638            0 -0.012392771            1            1 
-   23800   0.31781354            0 -0.012908449            1            1 
-   23900   0.32405513            0 -0.015018071            1            1 
-   24000   0.33549728            0 -0.012812915            1            1 
-   24100   0.31368736            0 -0.020818372            1            1 
-   24200   0.33533836            0 0.0056121057            1            1 
-   24300   0.32530627            0  0.018183931            1            1 
-   24400   0.31930662            0  0.027446878            1            1 
-   24500   0.33540302            0  0.040307455            1            1 
-   24600   0.34020431            0  0.027403921            1            1 
-   24700    0.3291814            0   0.01204865            1            1 
-   24800   0.31552604            0  0.019654111            1            1 
-   24900   0.34727253            0   0.01670543            1            1 
-   25000   0.35120105            0 0.0038617562            1            1 
-   25100   0.32706871            0 -0.021196623            1            1 
-   25200   0.32915282            0 -0.017146508            1            1 
-   25300   0.32577518            0  -0.01312495            1            1 
-   25400   0.33286855            0 0.0014726193            1            1 
-   25500   0.33002601            0 0.0080974022            1            1 
-   25600   0.34127655            0  0.014296091            1            1 
-   25700   0.34048065            0  0.022513032            1            1 
-   25800   0.33029079            0  0.038733531            1            1 
-   25900   0.33031324            0  0.026156982            1            1 
-   26000   0.32967371            0  0.028727383            1            1 
-   26100   0.33775718            0  0.015607478            1            1 
-   26200   0.35097144            0  0.012291703            1            1 
-   26300   0.34303792            0 0.00094823191            1            1 
-   26400   0.33632665            0 -0.0026904889            1            1 
-   26500   0.33580127            0 -0.0074168555            1            1 
-   26600   0.33063188            0 -0.020378601            1            1 
-   26700   0.33581846            0 -0.00084397268            1            1 
-   26800   0.32998532            0  0.015932208            1            1 
-   26900   0.33825444            0  0.010428603            1            1 
-   27000   0.32081518            0  0.019818223            1            1 
-   27100   0.31448098            0  0.020093416            1            1 
-   27200   0.32643684            0  0.021934917            1            1 
-   27300   0.33289466            0  0.023713072            1            1 
-   27400   0.32310744            0  0.024110945            1            1 
-   27500   0.33115619            0 0.0025776713            1            1 
-   27600   0.33295887            0 -0.010710764            1            1 
-   27700   0.32968876            0 -0.0064595905            1            1 
-   27800   0.34064581            0 -0.0086519116            1            1 
-   27900   0.33559187            0 -0.0055753593            1            1 
-   28000   0.32300727            0 -0.0004153384            1            1 
-   28100   0.32147461            0 -0.0058543412            1            1 
-   28200   0.35532383            0  0.013646951            1            1 
-   28300   0.31507942            0  0.026532255            1            1 
-   28400   0.32711006            0  0.033214981            1            1 
-   28500   0.34472462            0  0.028050837            1            1 
-   28600   0.33708059            0  0.019115676            1            1 
-   28700   0.34478087            0  0.023743689            1            1 
-   28800   0.34546686            0 0.0081772997            1            1 
-   28900   0.34004886            0  0.017771865            1            1 
-   29000   0.33604232            0 -0.010505671            1            1 
-   29100   0.33541374            0 -0.016273261            1            1 
-   29200   0.34347489            0 -0.010002306            1            1 
-   29300   0.34083904            0 0.0089701784            1            1 
-   29400   0.34846892            0  0.020765104            1            1 
-   29500    0.3416255            0  0.022650856            1            1 
-   29600   0.33725496            0  0.020693083            1            1 
-   29700   0.34480638            0  0.024317128            1            1 
-   29800   0.31459471            0  0.023097895            1            1 
-   29900   0.33014448            0   0.03114046            1            1 
-   30000   0.33741498            0  0.015624314            1            1 
-   30100   0.32598657            0 -0.0018860541            1            1 
-   30200   0.34855815            0 0.0017983372            1            1 
-   30300   0.33375921            0 0.0010991235            1            1 
-   30400   0.35008944            0 -0.0027316177            1            1 
-   30500   0.33279729            0 -0.0035788551            1            1 
-   30600   0.33868746            0 -0.0016249482            1            1 
-   30700   0.33597034            0 -0.0014524001            1            1 
-   30800    0.3227257            0  0.016353457            1            1 
-   30900   0.32676516            0  0.027396654            1            1 
-   31000   0.34083982            0  0.031606413            1            1 
-   31100   0.32165238            0  0.013583368            1            1 
-   31200    0.3428492            0  0.020486611            1            1 
-   31300   0.32372541            0   0.01215566            1            1 
-   31400   0.32734692            0  0.016229397            1            1 
-   31500   0.33089262            0 0.0060426618            1            1 
-   31600   0.34273493            0 -0.013456537            1            1 
-   31700   0.32723905            0 -0.019243766            1            1 
-   31800   0.33636488            0 0.0027814902            1            1 
-   31900   0.32834805            0   0.00706877            1            1 
-   32000   0.33995148            0 0.0018383309            1            1 
-   32100   0.33412282            0 0.0076455933            1            1 
-   32200   0.34334884            0  0.023586129            1            1 
-   32300   0.32778925            0  0.020564321            1            1 
-   32400   0.33163443            0  0.038878463            1            1 
-   32500   0.32290345            0  0.022247461            1            1 
-   32600   0.34113954            0  0.010966365            1            1 
-   32700   0.33390633            0 0.0037777555            1            1 
-   32800   0.34385341            0  0.010556575            1            1 
-   32900   0.32137047            0 0.00022027143            1            1 
-   33000   0.32079172            0 -0.017261272            1            1 
-   33100   0.33570882            0 -0.0051942206            1            1 
-   33200   0.34320894            0 -0.011515281            1            1 
-   33300   0.32794746            0 -0.0018153673            1            1 
-   33400   0.33060982            0  0.027118146            1            1 
-   33500   0.33641809            0   0.02143035            1            1 
-   33600   0.33643061            0  0.020833068            1            1 
-   33700    0.3485949            0  0.030918751            1            1 
-   33800    0.3283985            0   0.01947613            1            1 
-   33900   0.31959761            0  0.021128147            1            1 
-   34000   0.33897984            0  0.015270986            1            1 
-   34100   0.32392267            0 0.0020130852            1            1 
-   34200   0.33084514            0 -0.024316708            1            1 
-   34300    0.3342259            0 -0.0059047764            1            1 
-   34400   0.33385098            0 0.0063818721            1            1 
-   34500   0.33255603            0  -0.01023837            1            1 
-   34600   0.34766173            0 0.0056703013            1            1 
-   34700     0.339822            0 0.0061648559            1            1 
-   34800   0.33902329            0  0.030037037            1            1 
-   34900    0.3216153            0  0.027996689            1            1 
-   35000   0.32701056            0  0.024778517            1            1 
-   35100    0.3124942            0  0.011316548            1            1 
-   35200   0.34486416            0  0.011670127            1            1 
-   35300   0.33275353            0  0.020491246            1            1 
-   35400   0.33618763            0  0.014678874            1            1 
-   35500   0.32352282            0 -0.018568683            1            1 
-   35600   0.32617903            0 -0.012796912            1            1 
-   35700   0.32378048            0 -0.021318585            1            1 
-   35800    0.3371086            0 -0.0023678632            1            1 
-   35900   0.33818476            0  0.011197742            1            1 
-   36000   0.35142144            0  0.022520935            1            1 
-   36100   0.35147297            0  0.020277852            1            1 
-   36200   0.33489465            0  0.014564878            1            1 
-   36300   0.33841515            0  0.036439962            1            1 
-   36400   0.32301096            0  0.019966746            1            1 
-   36500   0.35612028            0  0.036509556            1            1 
-   36600   0.33841597            0 -0.0042180605            1            1 
-   36700   0.34477654            0 -0.0052770853            1            1 
-   36800   0.33804317            0 -0.013751733            1            1 
-   36900   0.35003816            0 -0.0021184393            1            1 
-   37000   0.32965041            0 -0.020900951            1            1 
-   37100   0.34653095            0 -0.013667977            1            1 
-   37200   0.35019871            0 -0.0071740923            1            1 
-   37300   0.34859745            0   0.02006041            1            1 
-   37400   0.35739859            0  0.020892822            1            1 
-   37500   0.34128859            0  0.041072111            1            1 
-   37600   0.33781905            0  0.023376738            1            1 
-   37700   0.32961874            0  0.030953741            1            1 
-   37800     0.343987            0  0.029579795            1            1 
-   37900   0.33610448            0  0.036836828            1            1 
-   38000   0.32757228            0  0.020902031            1            1 
-   38100   0.32735808            0  0.019544751            1            1 
-   38200   0.35646953            0  0.044607528            1            1 
-   38300   0.32509773            0   0.03610738            1            1 
-   38400   0.32111741            0  0.034474043            1            1 
-   38500   0.30590608            0  0.053461212            1            1 
-   38600   0.32322402            0  0.053453832            1            1 
-   38700   0.33843057            0  0.076264534            1            1 
-   38800   0.31350741            0  0.064733869            1            1 
-   38900   0.31943061            0  0.067836769            1            1 
-   39000   0.33775583            0    0.0788316            1            1 
-   39100   0.34256036            0  0.075874935            1            1 
-   39200   0.33128527            0  0.071610976            1            1 
-   39300   0.34519653            0  0.046257301            1            1 
-   39400   0.34351844            0  0.052422917            1            1 
-   39500   0.35716037            0  0.048916058            1            1 
-   39600   0.34000737            0  0.016149089            1            1 
-   39700   0.34587892            0  0.021619621            1            1 
-   39800   0.34878036            0 0.0092881327            1            1 
-   39900   0.35225411            0 -0.011341599            1            1 
-   40000   0.36309266            0 0.0050869295            1            1 
-Loop time of 1.94553 on 1 procs for 40000 steps with 361 atoms
-
-Performance: 8881898.790 tau/day, 20559.951 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
-Pair    | 0.068658   | 0.068658   | 0.068658   |   0.0 |  3.53
-Bond    | 0.9979     | 0.9979     | 0.9979     |   0.0 | 51.29
-Neigh   | 0.50428    | 0.50428    | 0.50428    |   0.0 | 25.92
-Comm    | 0.015341   | 0.015341   | 0.015341   |   0.0 |  0.79
-Output  | 0.0029466  | 0.0029466  | 0.0029466  |   0.0 |  0.15
-Modify  | 0.28324    | 0.28324    | 0.28324    |   0.0 | 14.56
-Other   |            | 0.07317    |            |       |  3.76
-
-Nlocal:    361 ave 361 max 361 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-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
--- a/examples/balance/log.15Feb16.balance.g++.1
+++ b/examples/balance/log.15Feb16.balance.g++.1
@ -1,202 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 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)
-  1 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
-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 ...
-  1 neighbor list requests
-  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
-Memory usage per processor = 2.47688 Mbytes
-Step Temp E_pair Press 10[3] 10 
-       0    25.701528   -29.143179   -1.2407285            1            1 
-     100    26.269576   -29.713313    7.9052334            1            1 
-     200    26.368336   -29.809962    1.6412462            1            1 
-     300    26.479082   -29.920083    2.3678653            1            1 
-     400    26.522239   -29.965537    6.6787858            1            1 
-     500    25.725591   -29.168034   0.67065285            1            1 
-     600    26.247693   -29.692706    7.9887712            1            1 
-     700    26.237368   -29.676926    1.5987214            1            1 
-     800    25.889643   -29.431589    4.6160859            1            1 
-     900    23.635295   -27.372963     9.029962            1            1 
-    1000    22.571904    -25.87422    1.8936085            1            1 
-    1100    17.493795   -21.447274     9.502619            1            1 
-    1200    17.214459   -20.726964    6.3578933            1            1 
-    1300    16.424366    -19.75746    3.9025348            1            1 
-    1400     15.09282   -18.172384    1.7966088            1            1 
-    1500    13.669129   -16.736191    1.3320876            1            1 
-    1600    13.518191   -16.481254    2.2474968            1            1 
-    1700    13.840191   -16.808798     1.848689            1            1 
-    1800    12.705797   -15.654395    2.6658475            1            1 
-    1900    12.560112   -15.376796    1.6651246            1            1 
-    2000     12.11219   -14.943991    1.2347207            1            1 
-    2100    11.681161   -14.453803    1.1856253            1            1 
-    2200    11.380134    -14.15437    1.0983288            1            1 
-    2300    11.404137   -14.206989    1.0886428            1            1 
-    2400    11.267361    -14.00915    1.1353313            1            1 
-    2500    11.086288   -13.866685    1.5189761            1            1 
-    2600    11.241757   -14.031809    1.6088858            1            1 
-    2700    10.741715   -13.522752    1.2648051            1            1 
-    2800    10.594219   -13.461001    1.2068865            1            1 
-    2900    10.497917   -13.243311   0.90549881            1            1 
-    3000    9.8887944   -12.633322    1.2014467            1            1 
-    3100    10.046064   -12.757462   0.72911664            1            1 
-    3200    9.8202521   -12.544235   0.85793687            1            1 
-    3300    9.9932983   -12.729524    1.3692879            1            1 
-    3400    9.4389164   -12.132571   0.83559817            1            1 
-    3500    9.4456791   -12.154808    1.2415677            1            1 
-    3600    9.4291752    -12.13391    1.1892815            1            1 
-    3700    9.2656145   -11.994284   0.93597208            1            1 
-    3800    9.6833674   -12.407022    1.4696321            1            1 
-    3900    9.2075262   -11.996657    1.0201833            1            1 
-    4000     8.704708   -11.395839    1.5366945            1            1 
-    4100     8.496226   -11.160512   0.98385093            1            1 
-    4200    8.5566638   -11.241219   0.84428298            1            1 
-    4300    8.3079987   -10.963542   0.96552044            1            1 
-    4400    8.0878014   -10.695296    0.9598929            1            1 
-    4500    7.8974753   -10.510996   0.67253552            1            1 
-    4600    7.9008492   -10.511956   0.80200878            1            1 
-    4700    7.8469401    -10.46341   0.91408186            1            1 
-    4800    7.8237062   -10.478701   0.80709563            1            1 
-    4900    7.9248576   -10.569715   0.93955604            1            1 
-    5000    7.8285795   -10.450559   0.72760696            1            1 
-    5100    7.8176003   -10.433727    1.0046395            1            1 
-    5200     7.930586   -10.543139    1.1883254            1            1 
-    5300    7.4014327   -10.200353    1.2717149            1            1 
-    5400    7.3398704   -9.9377313    0.8277383            1            1 
-    5500    7.9323894   -10.544566   0.58409181            1            1 
-    5600    7.8256391   -10.452111    0.8371735            1            1 
-    5700    7.5744223   -10.225985   0.56633204            1            1 
-    5800    7.5149231   -10.128901    0.8877957            1            1 
-    5900    7.2696456    -9.868796    1.0183026            1            1 
-    6000     8.172964     -10.8046   0.82048799            1            1 
-    6100     7.569911   -10.224271   0.85335085            1            1 
-    6200    7.5498129   -10.158173   0.69550695            1            1 
-    6300    7.0906227    -9.664124   0.38267058            1            1 
-    6400    6.9720876    -9.556043   0.74772365            1            1 
-    6500    7.2708269   -9.8393843   0.87493485            1            1 
-    6600    7.0968522   -9.7557969   0.66499003            1            1 
-    6700    7.1122649   -9.7305659    1.3152794            1            1 
-    6800    6.9990684   -9.5808587   0.25569509            1            1 
-    6900    7.2436468   -9.8205382   0.94441711            1            1 
-    7000    7.0592104   -9.6306985   0.62683684            1            1 
-    7100    6.7457928   -9.3199995   0.92851433            1            1 
-    7200    7.0005278    -9.645515   0.79975493            1            1 
-    7300    7.0106928   -9.5922649   0.78131757            1            1 
-    7400    6.9425198   -9.5718261    0.3016744            1            1 
-    7500    7.4193009   -9.9953487   0.55537513            1            1 
-    7600    7.1870399   -9.7798145   0.94155142            1            1 
-    7700    6.8261504   -9.3693292   0.78601298            1            1 
-    7800    6.8794916   -9.4362689    0.9335562            1            1 
-    7900    7.0068635   -9.5490666   0.53210657            1            1 
-    8000     6.641609    -9.181226   0.80726821            1            1 
-    8100    6.9290677   -9.4788963    1.1195905            1            1 
-    8200    6.6497084    -9.197688   0.45616164            1            1 
-    8300    6.6000864    -9.207368   0.46307403            1            1 
-    8400    6.7434835   -9.3226196   0.78570419            1            1 
-    8500    7.0766248   -9.5981608   0.48778261            1            1 
-    8600    6.8206587   -9.3646115   0.76420951            1            1 
-    8700    7.2009315   -9.7629817   0.69026433            1            1 
-    8800    7.0581986    -9.636327   0.54467209            1            1 
-    8900    7.2337543   -9.8210795   0.61604427            1            1 
-    9000    6.7053026   -9.2552306   0.24196123            1            1 
-    9100    6.7919694   -9.3561383   0.34320213            1            1 
-    9200    6.8518231   -9.4142511   0.73735875            1            1 
-    9300    6.5891178   -9.1414615   0.45262773            1            1 
-    9400    6.4724853   -9.0217877   0.54837629            1            1 
-    9500    6.3569528   -8.9201793   0.19617724            1            1 
-    9600    6.3765498    -8.947548   0.85408461            1            1 
-    9700    6.5652079   -9.1101844   0.74478711            1            1 
-    9800    6.5099709   -9.0677449   0.69826809            1            1 
-    9900    6.1773299   -8.7085595   0.69981004            1            1 
-   10000    6.3999463   -8.9423632   0.42668066            1            1 
-Loop time of 0.675636 on 1 procs for 10000 steps with 361 atoms
-
-Performance: 6393974.952 tau/day, 14800.868 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
-Pair    | 0.29845    | 0.29845    | 0.29845    |   0.0 | 44.17
-Neigh   | 0.26869    | 0.26869    | 0.26869    |   0.0 | 39.77
-Comm    | 0.006007   | 0.006007   | 0.006007   |   0.0 |  0.89
-Output  | 0.00076938 | 0.00076938 | 0.00076938 |   0.0 |  0.11
-Modify  | 0.077204   | 0.077204   | 0.077204   |   0.0 | 11.43
-Other   |            | 0.02452    |            |       |  3.63
-
-Nlocal:    361 ave 361 max 361 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1191 ave 1191 max 1191 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1191
-Ave neighs/atom = 3.29917
-Neighbor list builds = 3609
-Dangerous builds = 0
-Total wall time: 0:00:00
--- a/examples/balance/log.15Feb16.balance.g++.4
+++ b/examples/balance/log.15Feb16.balance.g++.4
@ -1,202 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 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
-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 ...
-  1 neighbor list requests
-  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
-Memory usage per processor = 2.48839 Mbytes
-Step Temp E_pair Press 10[3] 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    1.0083102 
-     600    26.247693   -29.692706    7.9887712    1.3074792    1.0083102 
-     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    6.3578917    1.0304709    1.0193906 
-    1300    16.424154   -19.757386    3.9027133    1.1191136    1.0083102 
-    1400     15.04233   -18.126227    1.7539398    1.0858726    1.0193906 
-    1500    13.749022   -16.839766    1.4654778    1.0747922    1.0083102 
-    1600    13.888812   -16.855703    1.8972035    1.0858726    1.0304709 
-    1700    13.647879   -16.652436    1.5110481    1.0526316    1.0304709 
-    1800     12.61308   -15.580445    2.1861667    1.0083102    1.0083102 
-    1900    12.700272   -15.594505    1.6395684    1.0304709    1.0083102 
-    2000    12.204319    -15.16754    1.6302417    1.1080332    1.0083102 
-    2100    11.921129   -14.774621    1.4311256    1.0858726    1.0083102 
-    2200    11.959274   -14.797326    1.4920985    1.0415512    1.0083102 
-    2300    11.633606   -14.455284    1.4447243    1.1412742    1.0193906 
-    2400    12.180014   -14.719121    1.4582702    1.0304709    1.0083102 
-    2500    11.779995   -14.293633    1.2961686    1.0304709    1.0083102 
-    2600     11.86013   -14.272853    1.1970414    1.0415512    1.0193906 
-    2700    11.360658   -13.772549     1.192957    1.0526316    1.0083102 
-    2800    11.045632   -13.438591    1.2007074    1.0083102    1.0193906 
-    2900    10.689472   -13.127138   0.94544611    1.0193906    1.0193906 
-    3000    10.445298   -12.809325    1.3035047    1.0304709    1.0193906 
-    3100     10.22325   -12.599858    1.7838342    1.0304709    1.0083102 
-    3200    10.226845   -12.602391   0.91456469    1.0304709    1.0193906 
-    3300    9.8906692   -12.204654    1.4538962    1.0415512    1.0193906 
-    3400    9.0246858   -11.627057    1.1929498    1.0304709    1.0193906 
-    3500    9.4549317   -11.747347   0.92966653    1.0193906    1.0193906 
-    3600    9.2467281   -11.534358   0.94959796    1.0415512    1.0083102 
-    3700    9.1099307   -11.381318    1.2963887    1.0193906    1.0083102 
-    3800    9.2236074   -11.483205    1.3510186    1.1080332    1.0193906 
-    3900    8.6105519   -10.877844    1.3591509    1.0304709    1.0083102 
-    4000     8.588698   -10.846126   0.76473884    1.0415512    1.0083102 
-    4100    8.5960453   -10.831229   0.93758423    1.0747922    1.0193906 
-    4200    8.1049344   -10.436054   0.74947412    1.0526316    1.0083102 
-    4300    8.2606129   -10.471049   0.64465155    1.0193906    1.0193906 
-    4400    8.0777962   -10.288476    1.1145052    1.0193906    1.0083102 
-    4500    7.9202904    -10.10427   0.49016698    1.0304709    1.0083102 
-    4600    8.2366755   -10.434942   0.65930769    1.0193906    1.0083102 
-    4700    7.9313531    -10.13685     1.097861    1.0304709    1.0083102 
-    4800    7.8637296   -10.085957   0.56015483    1.0304709    1.0193906 
-    4900    7.3410322   -9.5357686   0.89340163    1.0304709    1.0193906 
-    5000    7.6647481   -9.8529515    0.8283225    1.0193906    1.0193906 
-    5100    7.4114006   -9.5917802   0.64812231    1.0083102    1.0193906 
-    5200    7.6261959   -9.8178843   0.90517452    1.0193906    1.0083102 
-    5300    7.6501619   -9.8428477     1.028077    1.0304709    1.0083102 
-    5400    7.4694373   -9.6434672   0.38259983    1.0193906    1.0083102 
-    5500    7.3111918   -9.4803007   0.47921149    1.0193906    1.0193906 
-    5600    7.2132446   -9.3694039   0.71282856    1.0193906    1.0083102 
-    5700    6.8349744   -9.0018958   0.85688618    1.0193906    1.0083102 
-    5800    7.1978042   -9.3667457   0.61717818    1.0304709    1.0193906 
-    5900    7.1441033   -9.3263118   0.32840394    1.0193906    1.0083102 
-    6000    7.0943691   -9.2621241    1.3099316    1.0083102    1.0083102 
-    6100    6.9547586   -9.1026607   0.44492974    1.0193906    1.0083102 
-    6200    7.0932682   -9.2934579   0.93444691    1.0415512    1.0083102 
-    6300    7.0536275   -9.2562193   0.57578551    1.0193906    1.0193906 
-    6400    6.8839921   -9.0513091   0.65690774    1.0193906    1.0083102 
-    6500    6.7618431   -8.9037814    0.6011838    1.0304709    1.0193906 
-    6600    6.6600729   -8.7979286   0.73495903    1.0193906    1.0193906 
-    6700    6.6544136   -8.8089155   0.41206297    1.0304709    1.0193906 
-    6800    6.7935502   -8.9405122     1.022055    1.0193906    1.0083102 
-    6900    6.6603594   -8.8085894    0.4271189    1.0526316    1.0193906 
-    7000    6.4894888   -8.6794785   0.64389173    1.0526316    1.0193906 
-    7100    6.6252776    -8.776746    1.3915989    1.0193906    1.0193906 
-    7200    6.6680717   -8.8468379   0.60275261    1.0193906    1.0193906 
-    7300     6.697874   -8.8458161   0.50887488    1.0637119    1.0083102 
-    7400    6.2112277    -8.340139   0.45211042    1.0415512    1.0193906 
-    7500    6.4923853   -8.6255862   0.79982162    1.0083102    1.0193906 
-    7600    6.2922271   -8.4027197   0.33603817    1.0304709    1.0083102 
-    7700    6.5744688   -8.7079756   0.51620003    1.0415512    1.0083102 
-    7800    6.6730316   -8.8278613    1.2334484    1.0304709    1.0083102 
-    7900    6.3831791   -8.4878853   0.49555781    1.0415512    1.0193906 
-    8000     6.690559   -8.7918607   0.88102021    1.0415512    1.0083102 
-    8100    6.5390375   -8.6612074   0.45605815    1.0304709    1.0193906 
-    8200    6.6957638   -8.8406262   0.45001955    1.0193906    1.0083102 
-    8300    6.8684401   -9.0293678   0.64215355    1.0083102    1.0083102 
-    8400    6.4416293   -8.5841829   0.53513285    1.0193906    1.0193906 
-    8500    6.6854101   -8.8269391   0.81750487    1.0637119    1.0083102 
-    8600     6.588469   -8.7315753   0.33201251    1.0083102    1.0083102 
-    8700    6.2974312   -8.4104697   0.57054382    1.0083102    1.0083102 
-    8800    6.4691853   -8.5985479   0.95554418    1.0415512    1.0083102 
-    8900    6.7437807   -8.8949865   0.69067866    1.0415512    1.0083102 
-    9000    6.5681473   -8.6984555   0.88464065    1.0193906    1.0083102 
-    9100    6.6158471   -8.7398687   0.72347757    1.0193906    1.0083102 
-    9200    6.4521137   -8.6048511   0.75093363    1.0193906    1.0193906 
-    9300    6.4179685   -8.5582051    1.0072192    1.0083102    1.0083102 
-    9400     6.580258   -8.7234535   0.56842466    1.0193906    1.0193906 
-    9500    6.4125418     -8.56348   0.36394135    1.0304709    1.0193906 
-    9600    6.6723409   -8.8402798   0.56711277    1.0304709    1.0193906 
-    9700    6.4522736    -8.594767   0.43495668    1.0193906    1.0083102 
-    9800    6.2127437   -8.3329761   0.68977311    1.0304709    1.0193906 
-    9900    6.4360513   -8.5839262    1.1702062    1.0304709    1.0193906 
-   10000    6.3393653   -8.4396274   0.46277884    1.0304709    1.0193906 
-Loop time of 0.389322 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 11096205.412 tau/day, 25685.661 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
-Pair    | 0.061902   | 0.074659   | 0.098288   |   5.1 | 19.18
-Neigh   | 0.061993   | 0.067136   | 0.078793   |   2.6 | 17.24
-Comm    | 0.10335    | 0.13334    | 0.15511    |   5.6 | 34.25
-Output  | 0.0017662  | 0.0020409  | 0.0027893  |   1.0 |  0.52
-Modify  | 0.037374   | 0.038055   | 0.038669   |   0.2 |  9.77
-Other   |            | 0.07409    |            |       | 19.03
-
-Nlocal:    90.25 ave 92 max 88 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-Nghost:    36 ave 38 max 34 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    276.75 ave 448 max 153 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-
-Total # of neighbors = 1107
-Ave neighs/atom = 3.06648
-Neighbor list builds = 3472
-Dangerous builds = 0
-Total wall time: 0:00:00
--- a/examples/balance/log.27Sep16.balance.bond.fast.g++.4
+++ b/examples/balance/log.27Sep16.balance.bond.fast.g++.4
@ -0,0 +1,225 @@
+LAMMPS (26 Sep 2016)
+# 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
+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    all all 1 1.0 1.5
+Neighbor list info ...
+  2 neighbor list requests
+  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
+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 7.5
+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 ...
+  1 neighbor list requests
+  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 = 7.5
+  binsize = 1.4 -> bins = 42 29 1
+Memory usage per processor = 4.49421 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   -24.096947    3.2656178    1.3296399    1.0193906 
+     600    35.059889   -21.524278    2.3728491    1.3296399    1.0083102 
+     700     36.70511   -21.983922     3.299538    1.3296399    1.0083102 
+     800     39.54394   -25.667546    4.3058382    1.3961219    1.0083102 
+     900    37.868974   -24.379807    5.3176538    1.3518006    1.0083102 
+    1000    36.721328   -23.341363    5.8700266    1.3407202    1.0083102 
+    1100    35.646239     -23.3255    3.3762843    1.1855956    1.0083102 
+    1200    31.452912   -20.792985    5.4901357    1.1966759    1.0083102 
+    1300    32.276549   -21.245929    6.4153084    1.2077562    1.0193906 
+    1400    29.452751   -20.724401     2.174752    1.1855956    1.0083102 
+    1500    28.014757   -18.893532    1.7482766    1.1634349    1.0083102 
+    1600    26.222645    -16.78953   0.93944237    1.1966759    1.0304709 
+    1700    25.711888   -15.792639   0.20021405    1.0969529    1.0083102 
+    1800    24.412639   -13.217606    0.7091708    1.1966759    1.0083102 
+    1900    25.644324   -13.020594    1.3661224    1.1412742    1.0083102 
+    2000    24.556667   -13.580087   0.80121134    1.0637119    1.0083102 
+    2100     25.23657   -13.560862    1.2349706    1.1191136    1.0193906 
+    2200    26.456985   -13.804729      1.27046    1.1412742    1.0193906 
+    2300    26.416685   -13.212452    1.4096744    1.1412742    1.0083102 
+    2400    25.472914   -12.472527    1.5408641    1.1412742    1.0083102 
+    2500    25.216305   -12.597474   0.84328282    1.1412742    1.0083102 
+    2600    24.107024   -12.455199    1.5587978    1.2409972    1.0193906 
+    2700    26.840175   -15.533209    1.2944973    1.1745152    1.0083102 
+    2800    26.149759    -14.83948    4.0371126    1.0747922    1.0083102 
+    2900    24.651151   -14.934342    2.7634302    1.0747922    1.0193906 
+    3000    21.873123   -13.366381  -0.18605935    1.1301939    1.0083102 
+    3100    19.974658   -10.620844  -0.16366371    1.0637119    1.0193906 
+    3200    20.926558   -10.336663  -0.73116364    1.1080332    1.0083102 
+    3300    20.473772   -10.588752  -0.66017168    1.0858726    1.0304709 
+    3400    22.476649    -11.87982    1.0141731    1.0747922    1.0083102 
+    3500     24.02361   -12.532787    1.4116935    1.1191136    1.0083102 
+    3600    22.922792   -12.328391  -0.27783338    1.0969529    1.0083102 
+    3700    21.772971   -10.716922   0.95739835    1.1523546    1.0083102 
+    3800    21.597174   -10.839031   0.67958603    1.1191136    1.0193906 
+    3900    21.883448   -11.258422  -0.40592732    1.0637119    1.0193906 
+    4000    22.815486   -10.891868    1.6123322    1.1301939    1.0193906 
+    4100    23.276599   -11.400134   0.65653972    1.0415512    1.0193906 
+    4200    22.543441   -11.530245  0.074132899    1.1523546    1.0193906 
+    4300    22.863379   -10.809451   0.27552824    1.1412742    1.0193906 
+    4400    22.475073   -11.125735    1.7708547    1.1191136    1.0193906 
+    4500    23.500125   -11.680919   0.91347563    1.0858726    1.0083102 
+    4600      21.1812   -11.767353  0.095659263    1.1191136    1.0193906 
+    4700    22.950759   -12.108158  0.083009642    1.1966759    1.0083102 
+    4800     22.12306   -11.455893   0.47932308    1.1080332    1.0083102 
+    4900    23.297573   -11.823246   0.93733479    1.0969529    1.0083102 
+    5000     22.98743   -12.014836   0.36186604    1.1080332    1.0083102 
+    5100    23.081456    -11.54226   0.73473004    1.0747922    1.0193906 
+    5200    20.980311   -11.493036  -0.71555187    1.0637119    1.0193906 
+    5300    21.468406    -11.18497   0.54579843    1.0304709    1.0193906 
+    5400     22.75839   -10.856825   0.94407228    1.1191136    1.0083102 
+    5500    22.705652   -12.112469    0.4753399    1.1412742    1.0083102 
+    5600    22.391177   -12.530712    1.0180383    1.1412742    1.0083102 
+    5700    21.832834   -11.368512   0.88281166    1.0415512    1.0083102 
+    5800    22.850002   -11.948876  -0.46874747    1.0747922    1.0083102 
+    5900    21.135991   -12.358431  -0.48932559    1.0526316    1.0193906 
+    6000    22.071115   -11.433484   0.49653696    1.0747922    1.0304709 
+    6100     21.91427   -11.458553 -0.030708226    1.0637119    1.0193906 
+    6200    24.173206   -13.110269  -0.13661363    1.1412742    1.0083102 
+    6300    22.204413   -11.373556    1.6254012    1.0747922    1.0304709 
+    6400    23.259022   -11.634614    1.4472592    1.1412742    1.0193906 
+    6500    22.185287   -11.606998   0.66488201    1.0415512    1.0083102 
+    6600    21.329653   -10.989853   0.31700842    1.1301939    1.0083102 
+    6700    21.903749   -10.335477    1.3749575    1.0637119    1.0083102 
+    6800    21.188714   -10.545014    1.3448408    1.0415512    1.0083102 
+    6900    22.683005   -11.254371    0.5048545    1.1523546    1.0193906 
+    7000    21.224439   -9.7325551   0.71666112    1.0637119    1.0083102 
+    7100    21.712624   -10.594397    0.3657261    1.0858726    1.0193906 
+    7200    22.115857   -10.479237   0.95528164    1.0969529    1.0193906 
+    7300    22.075732      -11.255  -0.35340754    1.0526316    1.0193906 
+    7400    21.659767   -10.238454 -0.063639729    1.1523546    1.0083102 
+    7500    21.966354   -10.654264   0.36298903    1.0747922    1.0083102 
+    7600    21.541195   -11.151416   0.96453416    1.1080332    1.0193906 
+    7700    23.517228   -12.266781   0.49603585    1.1523546    1.0193906 
+    7800    21.665911   -11.832323   0.47104209    1.1080332    1.0083102 
+    7900    23.469372   -12.358423    -0.757413    1.0747922    1.0193906 
+    8000    21.699467   -11.462824  -0.73009236    1.0415512    1.0083102 
+    8100    21.583783    -10.21474   0.98837038    1.0969529    1.0193906 
+    8200    21.804998   -10.916922  -0.53268178    1.0858726    1.0083102 
+    8300    21.291145   -10.875356   0.81277146    1.0858726    1.0193906 
+    8400    21.939964   -10.726547   0.95830844    1.0415512    1.0193906 
+    8500    23.600157   -11.041255  -0.14583876    1.0747922    1.0083102 
+    8600     22.37787   -10.946852    1.0360646    1.0415512    1.0083102 
+    8700    23.591205   -11.524803    1.1877377    1.0526316    1.0304709 
+    8800    22.567007     -11.4629    0.4360461    1.0526316    1.0083102 
+    8900     22.11289   -11.772849 -0.019132631    1.0304709    1.0193906 
+    9000    22.814946   -11.705633   0.59029789    1.0747922    1.0083102 
+    9100     22.58487   -11.431283    0.9884223    1.1634349    1.0083102 
+    9200    23.283939   -11.825534   0.68358625    1.0637119    1.0083102 
+    9300    23.292444   -11.365494   0.78631005    1.0526316    1.0083102 
+    9400    21.748634    -10.16176   0.59185916    1.0969529    1.0083102 
+    9500    21.644797    -10.00944    1.1450108    1.0637119    1.0304709 
+    9600     23.01957   -10.683211    1.5735291    1.0637119    1.0193906 
+    9700    21.207989   -10.344668   0.34401867    1.0969529    1.0083102 
+    9800    22.035363   -10.849581  -0.14118639    1.0304709    1.0083102 
+    9900    21.839653   -10.008407   0.96570633    1.0526316    1.0193906 
+   10000    22.845561   -10.238723   0.74236932    1.0858726    1.0083102 
+Loop time of 0.812716 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 5315508.362 tau/day, 12304.418 timesteps/s
+98.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.12434    | 0.13482    | 0.14506    |   2.5 | 16.59
+Bond    | 0.053339   | 0.058165   | 0.062916   |   1.9 |  7.16
+Neigh   | 0.28554    | 0.29233    | 0.29933    |   0.9 | 35.97
+Comm    | 0.16602    | 0.19226    | 0.21833    |   4.3 | 23.66
+Output  | 0.0017536  | 0.0019155  | 0.0022504  |   0.4 |  0.24
+Modify  | 0.040126   | 0.040341   | 0.04054    |   0.1 |  4.96
+Other   |            | 0.09288    |            |       | 11.43
+
+Nlocal:    90.25 ave 91 max 90 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:    198.25 ave 206 max 191 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Neighs:    667.75 ave 751 max 627 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 2671
+Ave neighs/atom = 7.39889
+Ave special neighs/atom = 5.61773
+Neighbor list builds = 4832
+Dangerous builds = 0
+Total wall time: 0:00:00
--- a/examples/balance/log.27Sep16.balance.bond.slow.g++.4
+++ b/examples/balance/log.27Sep16.balance.bond.slow.g++.4
@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (26 Sep 2016)
 # 2d circle of particles inside a box with LJ walls

 variable        b index 0
@ -91,7 +91,7 @@ Neighbor list info ...
  ghost atom cutoff = 2.8
  binsize = 1.4 -> bins = 42 29 1
 Memory usage per processor = 6.41878 Mbytes
-Step Temp E_pair Press 10[3] 10 
+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    1.0083102 
@ -108,9 +108,9 @@ Step Temp E_pair Press 10[3] 10
    1300   0.32952819            0     0.124902    1.0083102    1.0083102 
    1400   0.34497365            0   0.12662081    1.0193906    1.0083102 
    1500   0.33429243            0  0.096230972    1.0526316    1.0193906 
-    1600   0.33765387            0  0.025800542    1.0304709    1.0083102 
-    1700   0.35134464            0  -0.04422593    1.0415512    1.0193906 
-    1800   0.35003859            0 -0.096745576    1.0304709    1.0193906 
+    1600   0.33765387            0  0.025800542    1.0304709    1.0193906 
+    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 
@ -179,7 +179,7 @@ Step Temp E_pair Press 10[3] 10
    8400   0.30619282            0  -0.12952879    1.0193906    1.0193906 
    8500   0.34446484            0 -0.098084709    1.0083102    1.0083102 
    8600   0.33761673            0  -0.07069818    1.0193906    1.0083102 
-    8700   0.34495452            0 -0.022458056    1.0193906    1.0083102 
+    8700   0.34495452            0 -0.022458056    1.0193906    1.0193906 
    8800   0.33502983            0  0.027742411    1.0304709    1.0083102 
    8900   0.35418591            0  0.092390134    1.0083102    1.0193906 
    9000   0.31648387            0   0.12467398    1.0193906    1.0083102 
@ -192,12 +192,12 @@ Step Temp E_pair Press 10[3] 10
    9700   0.32088235            0  -0.12027075    1.0193906    1.0083102 
    9800    0.3320823            0  -0.11602794    1.0415512    1.0083102 
    9900   0.33916442            0 -0.080281044    1.0083102    1.0083102 
-   10000   0.34852268            0  -0.01000914    1.0193906    1.0193906 
+   10000   0.34852268            0  -0.01000914    1.0193906    1.0083102 
   10100   0.32955942            0   0.04258493    1.0083102    1.0083102 
-   10200   0.34487898            0  0.086971308    1.0304709    1.0193906 
+   10200   0.34487898            0  0.086971308    1.0304709    1.0083102 
   10300   0.32325593            0   0.11558149    1.0304709    1.0193906 
   10400   0.30927871            0   0.12239437    1.0083102    1.0083102 
-   10500   0.33176799            0   0.12285937    1.0193906    1.0193906 
+   10500   0.33176799            0   0.12285937    1.0193906    1.0083102 
   10600   0.35120027            0  0.084897432    1.0083102    1.0083102 
   10700   0.33129697            0 0.0053089279    1.0193906    1.0193906 
   10800   0.36028769            0  -0.04280715    1.0193906    1.0083102 
@ -214,7 +214,7 @@ Step Temp E_pair Press 10[3] 10
   11900   0.33836678            0  0.067253864    1.0193906    1.0193906 
   12000   0.34853314            0   0.03201448    1.0193906    1.0083102 
   12100   0.34600048            0 -0.034833402    1.0304709    1.0083102 
-   12200   0.33145631            0  -0.09865675    1.0193906    1.0193906 
+   12200   0.33145631            0  -0.09865675    1.0193906    1.0083102 
   12300   0.32848884            0   -0.1248489    1.0193906    1.0193906 
   12400    0.3321344            0  -0.11266575    1.0083102    1.0083102 
   12500   0.32622305            0 -0.061634993    1.0304709    1.0083102 
@ -225,11 +225,11 @@ Step Temp E_pair Press 10[3] 10
   13000   0.31993287            0   0.13879926    1.0193906    1.0193906 
   13100    0.3422918            0   0.11978905    1.0083102    1.0083102 
   13200   0.33055236            0  0.062620483    1.0193906    1.0083102 
-   13300   0.34652207            0 0.0043833459    1.0304709    1.0193906 
+   13300   0.34652207            0 0.0043833459    1.0304709    1.0083102 
   13400   0.33574661            0  -0.04691024    1.0304709    1.0083102 
   13500   0.33940837            0 -0.074241604    1.0304709    1.0083102 
-   13600   0.32093414            0   -0.1078027    1.0193906    1.0083102 
-   13700   0.34336597            0  -0.10544097    1.0193906    1.0083102 
+   13600   0.32093414            0   -0.1078027    1.0193906    1.0193906 
+   13700   0.34336597            0  -0.10544097    1.0193906    1.0193906 
   13800   0.35806461            0 -0.072531559    1.0193906    1.0083102 
   13900   0.35209713            0 -0.018851408    1.0083102    1.0083102 
   14000   0.35702629            0  0.061046366    1.0083102    1.0083102 
@ -243,13 +243,13 @@ Step Temp E_pair Press 10[3] 10
   14800   0.33679845            0  -0.10067728    1.0193906    1.0193906 
   14900   0.32790966            0  -0.10925568    1.0193906    1.0083102 
   15000   0.34208495            0  -0.09568004    1.0193906    1.0083102 
-   15100   0.33647529            0 -0.055652929    1.0083102    1.0193906 
+   15100   0.33647529            0 -0.055652929    1.0083102    1.0083102 
   15200   0.35328398            0 -0.020236536    1.0193906    1.0193906 
   15300   0.34252669            0  0.026434179    1.0083102    1.0193906 
   15400   0.34409435            0  0.094410599    1.0304709    1.0083102 
   15500   0.32288994            0   0.12034455    1.0415512    1.0193906 
-   15600   0.32109689            0   0.13645185    1.0193906    1.0193906 
-   15700   0.33681572            0  0.098607746    1.0415512    1.0083102 
+   15600   0.32109689            0   0.13645185    1.0193906    1.0083102 
+   15700   0.33681572            0  0.098607746    1.0415512    1.0193906 
   15800   0.33635195            0   0.05570715    1.0193906    1.0193906 
   15900   0.34289757            0  0.013849092    1.0304709    1.0083102 
   16000   0.34225547            0 -0.035597548    1.0304709    1.0083102 
@ -261,7 +261,7 @@ Step Temp E_pair Press 10[3] 10
   16600   0.35109001            0  0.041251169    1.0304709    1.0083102 
   16700   0.34336905            0  0.077996627    1.0193906    1.0083102 
   16800   0.33277414            0   0.11053634    1.0083102    1.0083102 
-   16900   0.32183338            0   0.11680626    1.0193906    1.0083102 
+   16900   0.32183338            0   0.11680626    1.0193906    1.0193906 
   17000   0.34044352            0   0.10806555    1.0193906    1.0083102 
   17100   0.32967873            0  0.067759786    1.0304709    1.0193906 
   17200   0.36172278            0 -0.0048631904    1.0304709    1.0083102 
@ -293,17 +293,17 @@ Step Temp E_pair Press 10[3] 10
   19800   0.34880695            0  0.042483681    1.0193906    1.0083102 
   19900   0.33903644            0  0.034788638    1.0083102    1.0193906 
   20000   0.32590125            0  0.011383785    1.0193906    1.0083102 
-   20100   0.30358859            0 0.0030743554    1.0526316    1.0083102 
+   20100   0.30358859            0 0.0030743554    1.0526316    1.0193906 
   20200   0.31830224            0  0.017637826    1.0193906    1.0193906 
   20300   0.34195438            0  0.072811099    1.0304709    1.0193906 
   20400   0.31249563            0   0.10063541    1.0415512    1.0083102 
   20500   0.31544938            0    0.1405794    1.0083102    1.0083102 
   20600   0.30071644            0   0.12763486    1.0193906    1.0193906 
-   20700    0.2890265            0    0.1136651    1.0083102    1.0083102 
+   20700    0.2890265            0    0.1136651    1.0083102    1.0193906 
   20800   0.28962296            0  0.094481978    1.0193906    1.0083102 
   20900   0.29447212            0    0.0967165    1.0193906    1.0193906 
-   21000   0.31159961            0  0.067307231    1.0083102    1.0193906 
-   21100   0.30490648            0  0.017689358    1.0083102    1.0304709 
+   21000   0.31159961            0  0.067307231    1.0083102    1.0083102 
+   21100   0.30490648            0  0.017689358    1.0083102    1.0193906 
   21200   0.30687262            0 -0.016055512    1.0193906    1.0193906 
   21300   0.30083286            0 -0.0014988997    1.0193906    1.0083102 
   21400   0.32070426            0  0.015960302    1.0083102    1.0083102 
@ -314,7 +314,7 @@ Step Temp E_pair Press 10[3] 10
   21900   0.32451958            0  0.068935768    1.0304709    1.0193906 
   22000   0.35219298            0  0.067161227    1.0193906    1.0193906 
   22100   0.34857705            0  0.032731746    1.0193906    1.0083102 
-   22200   0.34750227            0 0.0056917695    1.0193906    1.0083102 
+   22200   0.34750227            0 0.0056917695    1.0193906    1.0193906 
   22300   0.34766017            0 -0.0027090483    1.0193906    1.0083102 
   22400   0.33426062            0 -0.023196063    1.0304709    1.0193906 
   22500   0.34174625            0 -0.025019717    1.0083102    1.0083102 
@ -328,11 +328,11 @@ Step Temp E_pair Press 10[3] 10
   23300   0.32965664            0  0.035989589    1.0193906    1.0083102 
   23400   0.30927749            0  0.024581106    1.0193906    1.0083102 
   23500   0.32890632            0   0.01092479    1.0304709    1.0193906 
-   23600   0.34137438            0 0.0094839745    1.0193906    1.0083102 
+   23600   0.34137438            0 0.0094839745    1.0193906    1.0193906 
   23700   0.34512638            0 -0.012392771    1.0304709    1.0193906 
   23800   0.31781354            0 -0.012908449    1.0193906    1.0193906 
-   23900   0.32405513            0 -0.015018071    1.0415512    1.0193906 
-   24000   0.33549728            0 -0.012812915    1.0193906    1.0083102 
+   23900   0.32405513            0 -0.015018071    1.0415512    1.0083102 
+   24000   0.33549728            0 -0.012812915    1.0193906    1.0193906 
   24100   0.31368736            0 -0.020818372    1.0304709    1.0193906 
   24200   0.33533836            0 0.0056121057    1.0083102    1.0193906 
   24300   0.32530627            0  0.018183931    1.0415512    1.0083102 
@ -352,12 +352,12 @@ Step Temp E_pair Press 10[3] 10
   25700   0.34048065            0  0.022513032    1.0193906    1.0193906 
   25800   0.33029079            0  0.038733531    1.0193906    1.0083102 
   25900   0.33031324            0  0.026156982    1.0304709    1.0193906 
-   26000   0.32967371            0  0.028727383    1.0083102    1.0083102 
+   26000   0.32967371            0  0.028727383    1.0083102    1.0193906 
   26100   0.33775718            0  0.015607478    1.0083102    1.0193906 
   26200   0.35097144            0  0.012291703    1.0083102    1.0083102 
   26300   0.34303792            0 0.00094823191    1.0083102    1.0193906 
   26400   0.33632665            0 -0.0026904889    1.0193906    1.0193906 
-   26500   0.33580127            0 -0.0074168555    1.0193906    1.0193906 
+   26500   0.33580127            0 -0.0074168555    1.0193906    1.0083102 
   26600   0.33063188            0 -0.020378601    1.0083102    1.0193906 
   26700   0.33581846            0 -0.00084397268    1.0083102    1.0193906 
   26800   0.32998532            0  0.015932208    1.0304709    1.0193906 
@ -375,12 +375,12 @@ Step Temp E_pair Press 10[3] 10
   28000   0.32300727            0 -0.0004153384    1.0304709    1.0083102 
   28100   0.32147461            0 -0.0058543412    1.0083102    1.0083102 
   28200   0.35532383            0  0.013646951    1.0304709    1.0083102 
-   28300   0.31507942            0  0.026532255    1.0415512    1.0193906 
+   28300   0.31507942            0  0.026532255    1.0415512    1.0083102 
   28400   0.32711006            0  0.033214981    1.0193906    1.0083102 
   28500   0.34472462            0  0.028050837    1.0304709    1.0193906 
   28600   0.33708059            0  0.019115676    1.0083102    1.0083102 
-   28700   0.34478087            0  0.023743689    1.0304709    1.0083102 
-   28800   0.34546686            0 0.0081772997    1.0304709    1.0193906 
+   28700   0.34478087            0  0.023743689    1.0304709    1.0193906 
+   28800   0.34546686            0 0.0081772997    1.0304709    1.0083102 
   28900   0.34004886            0  0.017771865    1.0415512    1.0193906 
   29000   0.33604232            0 -0.010505671    1.0304709    1.0193906 
   29100   0.33541374            0 -0.016273261    1.0083102    1.0083102 
@ -411,14 +411,14 @@ Step Temp E_pair Press 10[3] 10
   31600   0.34273493            0 -0.013456537    1.0083102    1.0083102 
   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    1.0083102 
+   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    1.0193906 
-   32600   0.34113954            0  0.010966365    1.0304709    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    1.0526316    1.0193906 
@ -443,15 +443,15 @@ Step Temp E_pair Press 10[3] 10
   34800   0.33902329            0  0.030037037    1.0415512    1.0193906 
   34900    0.3216153            0  0.027996689    1.0304709    1.0083102 
   35000   0.32701056            0  0.024778517    1.0193906    1.0193906 
-   35100    0.3124942            0  0.011316548    1.0193906    1.0304709 
+   35100    0.3124942            0  0.011316548    1.0193906    1.0193906 
   35200   0.34486416            0  0.011670127    1.0193906    1.0193906 
   35300   0.33275353            0  0.020491246    1.0193906    1.0193906 
-   35400   0.33618763            0  0.014678874    1.0083102    1.0083102 
+   35400   0.33618763            0  0.014678874    1.0083102    1.0193906 
   35500   0.32352282            0 -0.018568683    1.0193906    1.0193906 
   35600   0.32617903            0 -0.012796912    1.0193906    1.0193906 
   35700   0.32378048            0 -0.021318585    1.0193906    1.0083102 
   35800    0.3371086            0 -0.0023678632    1.0193906    1.0193906 
-   35900   0.33818476            0  0.011197742    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    1.0083102 
@ -464,10 +464,10 @@ Step Temp E_pair Press 10[3] 10
   36900   0.35003816            0 -0.0021184393    1.0083102    1.0193906 
   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    1.0083102    1.0304709 
+   37200   0.35019871            0 -0.0071740923    1.0083102    1.0193906 
   37300   0.34859745            0   0.02006041    1.0304709    1.0083102 
   37400   0.35739859            0  0.020892822    1.0193906    1.0083102 
-   37500   0.34128859            0  0.041072111    1.0193906    1.0193906 
+   37500   0.34128859            0  0.041072111    1.0193906    1.0083102 
   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 
@ -481,7 +481,7 @@ Step Temp E_pair Press 10[3] 10
   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 
+   38900   0.31943061            0  0.067836769    1.0304709    1.0083102 
   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 
@ -491,23 +491,23 @@ Step Temp E_pair Press 10[3] 10
   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    1.0083102 
+   39900   0.35225411            0 -0.011341599    1.0083102    1.0193906 
   40000   0.36309266            0 0.0050869295    1.0304709    1.0083102 
-Loop time of 1.06031 on 4 procs for 40000 steps with 361 atoms
+Loop time of 1.07961 on 4 procs for 40000 steps with 361 atoms

-Performance: 16297104.069 tau/day, 37724.778 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 16005824.195 tau/day, 37050.519 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads

 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.019866   | 0.021036   | 0.024189   |   1.3 |  1.98
-Bond    | 0.21436    | 0.24183    | 0.27259    |   5.1 | 22.81
-Neigh   | 0.16022    | 0.16068    | 0.16101    |   0.1 | 15.15
-Comm    | 0.2742     | 0.31331    | 0.3498     |   5.6 | 29.55
-Output  | 0.0070348  | 0.0075188  | 0.0087383  |   0.8 |  0.71
-Modify  | 0.14238    | 0.14861    | 0.15484    |   1.3 | 14.02
-Other   |            | 0.1673     |            |       | 15.78
+Pair    | 0.019289   | 0.021061   | 0.024797   |   1.5 |  1.95
+Bond    | 0.21005    | 0.23732    | 0.26838    |   5.0 | 21.98
+Neigh   | 0.15978    | 0.16143    | 0.16328    |   0.4 | 14.95
+Comm    | 0.2817     | 0.32626    | 0.36457    |   5.8 | 30.22
+Output  | 0.0069985  | 0.0075181  | 0.0087821  |   0.8 |  0.70
+Modify  | 0.1463     | 0.15235    | 0.16128    |   1.5 | 14.11
+Other   |            | 0.1737     |            |       | 16.09

 Nlocal:    90.25 ave 91 max 89 min
 Histogram: 1 0 0 0 0 1 0 0 0 2
--- a/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4
+++ b/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4
@ -0,0 +1,221 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+Memory usage per processor = 3.0442 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 2.31899 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 93143.824 tau/day, 215.611 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1238     | 1.43       | 1.6724     |  19.4 | 61.66
+Neigh   | 0.26414    | 0.3845     | 0.55604    |  20.2 | 16.58
+Comm    | 0.36444    | 0.48475    | 0.61759    |  15.3 | 20.90
+Output  | 0.00027871 | 0.00032145 | 0.00035334 |   0.2 |  0.01
+Modify  | 0.0064867  | 0.0086303  | 0.011487   |   2.3 |  0.37
+Other   |            | 0.01078    |            |       |  0.46
+
+Nlocal:    1000 ave 1565 max 584 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8752 ave 9835 max 8078 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    149308 ave 161748 max 133300 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.308
+Neighbor list builds = 50
+Dangerous builds = 0
+run		500
+Memory usage per processor = 3.06519 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 2.32391 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 92946.753 tau/day, 215.155 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1054     | 1.4081     | 1.6402     |  19.8 | 60.59
+Neigh   | 0.28061    | 0.4047     | 0.57291    |  19.7 | 17.41
+Comm    | 0.38485    | 0.4918     | 0.62503    |  15.5 | 21.16
+Output  | 0.00028014 | 0.00031483 | 0.00032997 |   0.1 |  0.01
+Modify  | 0.0064781  | 0.0084658  | 0.011106   |   2.2 |  0.36
+Other   |            | 0.01051    |            |       |  0.45
+
+Nlocal:    1000 ave 1560 max 593 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8716.25 ave 9788 max 8009 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    150170 ave 164293 max 129469 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+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
+Memory usage per processor = 3.06519 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 2.13659 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 101095.806 tau/day, 234.018 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3372     | 1.3773     | 1.4155     |   2.5 | 64.46
+Neigh   | 0.22376    | 0.37791    | 0.57496    |  25.4 | 17.69
+Comm    | 0.20357    | 0.36123    | 0.52777    |  25.5 | 16.91
+Output  | 0.00029254 | 0.00034094 | 0.00039411 |   0.2 |  0.02
+Modify  | 0.0056622  | 0.0082379  | 0.01147    |   2.9 |  0.39
+Other   |            | 0.01156    |            |       |  0.54
+
+Nlocal:    1000 ave 1629 max 525 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:    8647.25 ave 9725 max 7935 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    150494 ave 161009 max 143434 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 601974
+Ave neighs/atom = 150.494
+Neighbor list builds = 51
+Dangerous builds = 0
+run             500
+Memory usage per processor = 3.06519 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866985    4738.2137 
+    1550   0.55327017   -6.2750125            0   -5.4453148   -1.9506584    4738.2137 
+    1600   0.54419003   -6.2612622            0   -5.4451812   -1.8559437    4738.2137 
+    1650   0.54710034   -6.2661978            0   -5.4457525   -1.8882831    4738.2137 
+    1700   0.53665689   -6.2504958            0   -5.4457117   -1.8068004    4738.2137 
+    1750   0.54864706   -6.2681124            0   -5.4453476   -1.8662646    4738.2137 
+    1800   0.54476202   -6.2615083            0   -5.4445696   -1.8352824    4738.2137 
+    1850   0.54142953   -6.2555505            0   -5.4436093   -1.8005654    4738.2137 
+    1900   0.53992431    -6.254135            0    -5.444451   -1.7768688    4738.2137 
+    1950   0.54665954   -6.2640971            0   -5.4443128   -1.7947032    4738.2137 
+    2000   0.54557798   -6.2625416            0   -5.4443793   -1.8072514    4738.2137 
+Loop time of 2.17499 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 99310.978 tau/day, 229.887 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3333     | 1.3705     | 1.397      |   2.0 | 63.01
+Neigh   | 0.24071    | 0.41014    | 0.62928    |  26.6 | 18.86
+Comm    | 0.19069    | 0.37486    | 0.53972    |  26.6 | 17.23
+Output  | 0.00031614 | 0.00035483 | 0.00040388 |   0.2 |  0.02
+Modify  | 0.0057304  | 0.0083074  | 0.01159    |   2.8 |  0.38
+Other   |            | 0.01083    |            |       |  0.50
+
+Nlocal:    1000 ave 1628 max 523 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:    8641.5 ave 9769 max 7941 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Neighs:    151654 ave 163181 max 145045 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 606616
+Ave neighs/atom = 151.654
+Neighbor list builds = 56
+Dangerous builds = 0
+
+Total wall time: 0:00:09
--- a/examples/balance/log.27Sep16.balance.clock.static.g++.4
+++ b/examples/balance/log.27Sep16.balance.clock.static.g++.4
@ -0,0 +1,188 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+  rebalancing time: 0.000447989 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
+Memory usage per processor = 2.77892 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 1.42972 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 75539.346 tau/day, 174.860 timesteps/s
+98.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.34009    | 0.65732    | 1.1925     |  42.3 | 45.98
+Neigh   | 0.1324     | 0.17067    | 0.19962    |   6.6 | 11.94
+Comm    | 0.03502    | 0.5933     | 0.88766    |  45.1 | 41.50
+Output  | 0.0001173  | 0.00012749 | 0.00013947 |   0.1 |  0.01
+Modify  | 0.0024164  | 0.0032778  | 0.0040991  |   1.0 |  0.23
+Other   |            | 0.00502    |            |       |  0.35
+
+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: 0.000354052 seconds
+  iteration count = 4
+  time weight factor: 1
+  initial/final max load/proc = 1673.83 1097.18
+  initial/final imbalance factor = 1.67383 1.09718
+  x cuts: 0 0.296875 0.453125 0.605469 1
+  y cuts: 0 1
+  z cuts: 0 1
+run		250
+Memory usage per processor = 2.7999 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 1.10579 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 97667.971 tau/day, 226.083 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.47383    | 0.65917    | 0.86391    |  21.2 | 59.61
+Neigh   | 0.12071    | 0.17144    | 0.23972    |  11.6 | 15.50
+Comm    | 0.10061    | 0.26652    | 0.39924    |  24.8 | 24.10
+Output  | 0.00012779 | 0.00014991 | 0.00018096 |   0.2 |  0.01
+Modify  | 0.0021801  | 0.0032307  | 0.0047314  |   1.8 |  0.29
+Other   |            | 0.005272   |            |       |  0.48
+
+Nlocal:    1000 ave 1479 max 635 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:    8759.5 ave 9918 max 7969 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    149356 ave 195930 max 110209 min
+Histogram: 2 0 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: 0.000221968 seconds
+  iteration count = 4
+  time weight factor: 1
+  initial/final max load/proc = 1200.06 1176.79
+  initial/final imbalance factor = 1.20006 1.17679
+  x cuts: 0 0.306641 0.443359 0.595947 1
+  y cuts: 0 1
+  z cuts: 0 1
+run 		250
+Memory usage per processor = 2.7999 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 1.10659 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 97597.325 tau/day, 225.920 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.59596    | 0.67205    | 0.81576    |  10.9 | 60.73
+Neigh   | 0.098      | 0.18193    | 0.2707     |  16.7 | 16.44
+Comm    | 0.15524    | 0.24375    | 0.40352    |  19.4 | 22.03
+Output  | 0.00013709 | 0.00017041 | 0.00020695 |   0.2 |  0.02
+Modify  | 0.0016487  | 0.0032793  | 0.0050011  |   2.4 |  0.30
+Other   |            | 0.005414   |            |       |  0.49
+
+Nlocal:    1000 ave 1580 max 493 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Nghost:    8736.5 ave 9808 max 8009 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    149124 ave 178715 max 132100 min
+Histogram: 2 0 0 1 0 0 0 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
--- a/examples/balance/log.27Sep16.balance.g++.4
+++ b/examples/balance/log.27Sep16.balance.g++.4
@ -0,0 +1,202 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+Memory usage per processor = 2.48839 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    1.0193906 
+     500    25.725591   -29.168034   0.67065285    1.2520776    1.0083102 
+     600    26.247693   -29.692706    7.9887712    1.3074792    1.0083102 
+     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    6.3578917    1.0304709    1.0193906 
+    1300    16.424084   -19.757322    3.9028131    1.1191136    1.0083102 
+    1400    15.026954   -18.109911    1.7623684    1.0858726    1.0193906 
+    1500    13.640678   -16.740794    1.5347425    1.0858726    1.0193906 
+    1600    13.618211   -16.610276    1.9480883    1.0747922    1.0083102 
+    1700    13.266465   -16.300632    1.6890777    1.0637119    1.0193906 
+    1800    12.178444   -15.175544    2.1018989    1.0304709    1.0083102 
+    1900    12.131633   -15.075269    2.0174899    1.0526316    1.0193906 
+    2000    12.290785   -15.185923    1.8747772    1.0415512    1.0193906 
+    2100     12.02255   -14.947108     1.086185    1.0747922    1.0083102 
+    2200    11.733238   -14.620414   0.93934447    1.0526316    1.0193906 
+    2300    12.180779   -15.092283    1.1969416    1.0526316    1.0083102 
+    2400    11.721247   -14.503377    1.3759878    1.1080332    1.0083102 
+    2500    11.609116   -14.371603    2.0315139    1.0747922    1.0083102 
+    2600    11.712503   -14.494711    1.7236598    1.0415512    1.0193906 
+    2700    10.932816   -13.665751    1.2772732    1.0415512    1.0083102 
+    2800    10.418752   -13.183889    1.2940564    1.0415512    1.0193906 
+    2900    10.668297   -13.404525   0.90378659    1.0304709    1.0083102 
+    3000    10.562215   -13.581566    1.0507999    1.0083102    1.0193906 
+    3100    10.283188   -13.016565    1.0685664    1.0526316    1.0193906 
+    3200    10.424678   -13.136756    1.4038511    1.0193906    1.0083102 
+    3300    10.207304   -12.901323    1.3077174    1.0415512    1.0193906 
+    3400    10.143301   -12.802915    1.2776266    1.0415512    1.0193906 
+    3500    9.8449452   -12.507639    1.5455496    1.0637119    1.0083102 
+    3600    9.5629038   -12.204164   0.84971204    1.0304709    1.0083102 
+    3700    9.1851938   -11.809431    1.0102805    1.0304709    1.0193906 
+    3800    9.3305969   -11.989086   0.69923461    1.0193906    1.0083102 
+    3900    9.2415243   -11.880498    1.2471235    1.0637119    1.0193906 
+    4000    8.8240051   -11.417696   0.60781901    1.0304709    1.0083102 
+    4100    8.9126422   -11.503716   0.96900558    1.0083102    1.0083102 
+    4200    8.3738185    -10.93925   0.84927158    1.0193906    1.0083102 
+    4300    8.2401487    -10.90291   0.97775564    1.0083102    1.0083102 
+    4400     8.061288   -10.722169    1.4106859    1.0193906    1.0193906 
+    4500    7.8900038   -10.422818   0.67651486    1.0193906    1.0193906 
+    4600    7.8306694   -10.363812   0.83437455    1.0193906    1.0193906 
+    4700    8.1116499   -10.712008   0.58885383    1.0304709    1.0193906 
+    4800    8.0508103   -10.576232   0.52562827    1.0193906    1.0083102 
+    4900    7.8161815   -10.368333   0.89724847    1.0415512    1.0083102 
+    5000    7.4940002   -9.9763835     1.215446    1.0304709    1.0083102 
+    5100    7.9981403   -10.510786    1.0948502    1.0304709    1.0193906 
+    5200    7.7674668   -10.259031   0.81850586    1.0304709    1.0193906 
+    5300    7.9627913   -10.465018   0.75004253    1.0304709    1.0083102 
+    5400    7.8093696   -10.371624   0.75451812    1.0193906    1.0083102 
+    5500    8.1189569   -10.623288   0.91908416    1.0304709    1.0083102 
+    5600    7.5970957   -10.070305   0.84265844    1.0415512    1.0083102 
+    5700    7.4322203   -9.9176252   0.32608772    1.0304709    1.0083102 
+    5800    7.8210607   -10.311444   0.95696619    1.0304709    1.0083102 
+    5900    7.6181913   -10.111225    1.1341946    1.0193906    1.0083102 
+    6000    7.2217555   -9.7122281   0.75858423    1.0637119    1.0083102 
+    6100    7.3643302    -9.851242    0.5240439    1.0193906    1.0193906 
+    6200    7.0281589   -9.4834454   0.59523945    1.0526316    1.0193906 
+    6300    7.1383115   -9.6099868   0.87558078    1.0193906    1.0193906 
+    6400    7.2136999   -9.6965877   0.88426542    1.0304709    1.0083102 
+    6500    7.1710521   -9.7082917    1.2055959    1.0415512    1.0193906 
+    6600    7.4150515   -9.9376614   0.48201097    1.0304709    1.0083102 
+    6700    6.8701427   -9.3844769   0.72785561    1.0526316    1.0193906 
+    6800    6.8486978   -9.3256413   0.93231327    1.0193906    1.0083102 
+    6900     6.583533   -9.0068813   0.51281911    1.0193906    1.0193906 
+    7000    6.7199396   -9.1773668   0.12636874    1.0193906    1.0083102 
+    7100    6.5193695   -8.9553058    1.0423295    1.0083102    1.0193906 
+    7200    6.4868896   -8.9090695   0.49867926    1.0083102    1.0193906 
+    7300    6.2975635   -8.7775483   0.49072731    1.0415512    1.0083102 
+    7400    6.4966155   -8.9410837   0.52952897    1.0193906    1.0083102 
+    7500    6.7100139    -9.166691   0.82930078    1.0193906    1.0083102 
+    7600    6.3569418   -8.7843554   0.93473251    1.0193906    1.0083102 
+    7700     6.122789   -8.5434369   0.33725874    1.0526316    1.0083102 
+    7800    6.0249595   -8.4453069   0.52784464    1.0193906    1.0083102 
+    7900    6.6673238   -9.1166487   0.93753595    1.0193906    1.0083102 
+    8000    6.4177253   -8.8896071   0.57421674    1.0193906    1.0193906 
+    8100     5.965959   -8.3655023   0.42043964    1.0304709    1.0193906 
+    8200    6.3325216    -8.758339   0.76723151    1.0193906    1.0193906 
+    8300    6.4992751    -8.943922   0.86331769    1.0526316    1.0193906 
+    8400    6.1834495   -8.6059885   0.43133079    1.0415512    1.0193906 
+    8500    6.2567239   -8.6758815    0.8551113    1.0083102    1.0193906 
+    8600    6.1232623   -8.5905174    0.6014726    1.0304709    1.0083102 
+    8700    6.6650376   -9.0949995   0.46866086    1.0637119    1.0193906 
+    8800    6.6103957   -9.0116868   0.84371859    1.0083102    1.0193906 
+    8900    5.8867946   -8.3162884   0.64216189    1.0415512    1.0193906 
+    9000     5.685369   -8.0652138   0.32067903    1.0304709    1.0083102 
+    9100    6.2783881   -8.6826466   0.36419567    1.0415512    1.0304709 
+    9200    6.0162211   -8.4584809   0.58707128    1.0083102    1.0083102 
+    9300    5.9900511   -8.3949266   0.62037401    1.0304709    1.0193906 
+    9400    6.2686573   -8.6713334   0.81204427    1.0415512    1.0083102 
+    9500    6.0317917   -8.4325112   0.63221293    1.0304709    1.0193906 
+    9600    5.8217003    -8.256407     0.816143    1.0304709    1.0083102 
+    9700    5.6011023   -7.9966077    0.4114902    1.0304709    1.0193906 
+    9800    5.6339982   -8.0317639   0.32315576    1.0083102    1.0083102 
+    9900    5.8044743   -8.1942271   0.62892477    1.0193906    1.0083102 
+   10000    6.1722678   -8.5642925   0.80423557    1.0304709    1.0083102 
+Loop time of 0.39332 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 10983420.832 tau/day, 25424.585 timesteps/s
+98.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.067888   | 0.075593   | 0.091022   |   3.3 | 19.22
+Neigh   | 0.071147   | 0.075568   | 0.085203   |   2.1 | 19.21
+Comm    | 0.10841    | 0.12918    | 0.14463    |   4.0 | 32.84
+Output  | 0.0017445  | 0.001877   | 0.0022032  |   0.4 |  0.48
+Modify  | 0.038837   | 0.039568   | 0.040469   |   0.3 | 10.06
+Other   |            | 0.07153    |            |       | 18.19
+
+Nlocal:    90.25 ave 91 max 90 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost:    22.25 ave 27 max 16 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    268.25 ave 400 max 133 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 1073
+Ave neighs/atom = 2.9723
+Neighbor list builds = 3611
+Dangerous builds = 0
+Total wall time: 0:00:00
--- a/examples/balance/log.27Sep16.balance.group.dynamic.g++.4
+++ b/examples/balance/log.27Sep16.balance.group.dynamic.g++.4
@ -0,0 +1,103 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+  rebalancing time: 0.000452042 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
+Memory usage per processor = 2.9192 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 1.48606 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 72675.623 tau/day, 168.231 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.23243    | 0.67       | 1.2235     |  47.4 | 45.09
+Neigh   | 0.17043    | 0.18781    | 0.21572    |   4.1 | 12.64
+Comm    | 0.036635   | 0.61802    | 1.0727     |  51.6 | 41.59
+Output  | 0.00011992 | 0.00013161 | 0.00015426 |   0.1 |  0.01
+Modify  | 0.005506   | 0.0055596  | 0.0056329  |   0.1 |  0.37
+Other   |            | 0.004531   |            |       |  0.30
+
+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
--- a/examples/balance/log.27Sep16.balance.group.static.g++.4
+++ b/examples/balance/log.27Sep16.balance.group.static.g++.4
@ -0,0 +1,139 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+  rebalancing time: 0.000433922 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: 0.000152826 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: 0.000287056 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: 0.00011611 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: 0.000248909 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
+Memory usage per processor = 2.77892 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 1.41033 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 76577.913 tau/day, 177.264 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.33785    | 0.6592     | 1.1713     |  41.7 | 46.74
+Neigh   | 0.14133    | 0.17129    | 0.19681    |   5.6 | 12.15
+Comm    | 0.039078   | 0.57085    | 0.87566    |  45.3 | 40.48
+Output  | 0.00022721 | 0.00024492 | 0.00026417 |   0.1 |  0.02
+Modify  | 0.0025113  | 0.0033261  | 0.0040808  |   1.0 |  0.24
+Other   |            | 0.005427   |            |       |  0.38
+
+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
--- a/examples/balance/log.27Sep16.balance.kspace.g++.4
+++ b/examples/balance/log.27Sep16.balance.kspace.g++.4
@ -0,0 +1,110 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+Memory usage per processor = 3.32692 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    12.619724    50.326376            0     69.25123    132.46494    4738.2137 
+     350    14.513005    50.110693            0    71.874758    143.39284    4738.2137 
+     400    12.429702    49.690909            0      68.3308     130.0808    4738.2137 
+     450    13.928225    50.969523            0    71.856637    144.44675    4738.2137 
+     500    13.286368    50.355522            0    70.280091     137.2389    4738.2137 
+Loop time of 4.79482 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 45048.596 tau/day, 104.279 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.85927    | 1.571      | 2.2092     |  51.0 | 32.76
+Kspace  | 0.61247    | 1.982      | 3.2697     |  85.3 | 41.34
+Neigh   | 0.2976     | 0.98099    | 1.8525     |  68.1 | 20.46
+Comm    | 0.090759   | 0.23335    | 0.34356    |  22.4 |  4.87
+Output  | 0.00027442 | 0.00034857 | 0.0004065  |   0.3 |  0.01
+Modify  | 0.013081   | 0.016089   | 0.0201     |   2.3 |  0.34
+Other   |            | 0.01104    |            |       |  0.23
+
+Nlocal:    1000 ave 1853 max 359 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:    7773.5 ave 9196 max 6355 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    127368 ave 180948 max 71698 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 509471
+Ave neighs/atom = 127.368
+Neighbor list builds = 124
+Dangerous builds = 97
+Total wall time: 0:00:04
--- a/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4
+++ b/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4
@ -0,0 +1,221 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
+Memory usage per processor = 3.0442 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 2.27598 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 94904.173 tau/day, 219.686 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1158     | 1.4132     | 1.6545     |  19.0 | 62.09
+Neigh   | 0.25541    | 0.38197    | 0.55281    |  20.3 | 16.78
+Comm    | 0.33626    | 0.46086    | 0.58471    |  14.7 | 20.25
+Output  | 0.00030327 | 0.00033396 | 0.0003922  |   0.2 |  0.01
+Modify  | 0.0061643  | 0.0082641  | 0.011169   |   2.4 |  0.36
+Other   |            | 0.01137    |            |       |  0.50
+
+Nlocal:    1000 ave 1551 max 604 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8754.75 ave 9849 max 8074 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    149308 ave 163995 max 129030 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
+Memory usage per processor = 3.06519 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 2.14853 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 100533.652 tau/day, 232.717 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1688     | 1.3591     | 1.5126     |  13.1 | 63.26
+Neigh   | 0.24981    | 0.38774    | 0.57835    |  22.5 | 18.05
+Comm    | 0.36101    | 0.38157    | 0.41179    |   3.0 | 17.76
+Output  | 0.00031686 | 0.00034499 | 0.00040627 |   0.2 |  0.02
+Modify  | 0.0059092  | 0.0082516  | 0.011432   |   2.6 |  0.38
+Other   |            | 0.01149    |            |       |  0.53
+
+Nlocal:    1000 ave 1559 max 601 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8717.25 ave 9789 max 8011 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    150170 ave 165071 max 129263 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
+Memory usage per processor = 3.06519 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   0.53726925   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
+    1450   0.54525935   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
+    1500   0.54223342   -6.2591056            0   -5.4459588    -1.886698    4738.2137 
+Loop time of 2.13806 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 101026.160 tau/day, 233.857 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1911     | 1.3674     | 1.5133     |  12.4 | 63.95
+Neigh   | 0.2394     | 0.37334    | 0.55622    |  22.2 | 17.46
+Comm    | 0.36084    | 0.37761    | 0.409      |   3.0 | 17.66
+Output  | 0.00030899 | 0.00033534 | 0.00039768 |   0.2 |  0.02
+Modify  | 0.0060141  | 0.0083458  | 0.011389   |   2.6 |  0.39
+Other   |            | 0.01105    |            |       |  0.52
+
+Nlocal:    1000 ave 1545 max 604 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8704 ave 9801 max 7983 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    150494 ave 165851 max 129789 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
+Memory usage per processor = 3.06519 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+    1500   0.54223342   -6.2591056            0   -5.4459588    -1.886698    4738.2137 
+    1550   0.55327017   -6.2750125            0   -5.4453147   -1.9506581    4738.2137 
+    1600   0.54419032   -6.2612626            0   -5.4451812   -1.8559458    4738.2137 
+    1650   0.54710059   -6.2661984            0   -5.4457527   -1.8882842    4738.2137 
+    1700   0.53665689   -6.2504959            0   -5.4457118   -1.8067985    4738.2137 
+    1750   0.54864916   -6.2681196            0   -5.4453516   -1.8662894    4738.2137 
+    1800   0.54476391   -6.2615108            0   -5.4445692   -1.8352746    4738.2137 
+    1850   0.54142945   -6.2555553            0   -5.4436142   -1.8005732    4738.2137 
+    1900   0.53992253   -6.2541407            0   -5.4444594   -1.7768992    4738.2137 
+    1950   0.54663678   -6.2640967            0   -5.4443465   -1.7945736    4738.2137 
+    2000   0.54563235   -6.2626431            0   -5.4443992    -1.807693    4738.2137 
+Loop time of 2.18212 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 98986.300 tau/day, 229.135 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.1776     | 1.3712     | 1.5256     |  13.4 | 62.84
+Neigh   | 0.26314    | 0.4065     | 0.59956    |  22.6 | 18.63
+Comm    | 0.36859    | 0.3845     | 0.41286    |   2.7 | 17.62
+Output  | 0.00031281 | 0.00033575 | 0.00039792 |   0.2 |  0.02
+Modify  | 0.0058827  | 0.0082896  | 0.011639   |   2.7 |  0.38
+Other   |            | 0.01133    |            |       |  0.52
+
+Nlocal:    1000 ave 1544 max 605 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8676.25 ave 9831 max 7985 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Neighs:    151653 ave 166956 max 130753 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 606611
+Ave neighs/atom = 151.653
+Neighbor list builds = 56
+Dangerous builds = 0
+
+Total wall time: 0:00:08
--- a/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4
+++ b/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4
@ -0,0 +1,134 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
+Memory usage per processor = 2.90262 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 0.943947 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 114413.252 tau/day, 264.845 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.64601    | 0.66027    | 0.67403    |   1.2 | 69.95
+Neigh   | 0.18111    | 0.18828    | 0.1953     |   1.2 | 19.95
+Comm    | 0.072217   | 0.084395   | 0.096822   |   3.4 |  8.94
+Output  | 0.00016904 | 0.00018668 | 0.00020409 |   0.1 |  0.02
+Modify  | 0.005301   | 0.0055165  | 0.0056343  |   0.2 |  0.58
+Other   |            | 0.005294   |            |       |  0.56
+
+Nlocal:    1000 ave 1004 max 996 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:    7674 ave 7678 max 7668 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Neighs:    149349 ave 150214 max 148735 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 597396
+Ave neighs/atom = 149.349
+Neighbor list builds = 25
+Dangerous builds = 0
+run             250
+Memory usage per processor = 2.9031 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 0.886707 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 121798.994 tau/day, 281.942 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.6277     | 0.63292    | 0.64433    |   0.8 | 71.38
+Neigh   | 0.1778     | 0.17937    | 0.18309    |   0.5 | 20.23
+Comm    | 0.05461    | 0.06445    | 0.070518   |   2.3 |  7.27
+Output  | 0.00015926 | 0.00017142 | 0.00018311 |   0.1 |  0.02
+Modify  | 0.0050013  | 0.0050754  | 0.0051844  |   0.1 |  0.57
+Other   |            | 0.004719   |            |       |  0.53
+
+Nlocal:    1000 ave 1008 max 990 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost:    7665.5 ave 7675 max 7650 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    149308 ave 149883 max 148467 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+
+Total # of neighbors = 597231
+Ave neighs/atom = 149.308
+Neighbor list builds = 25
+Dangerous builds = 0
+
+Total wall time: 0:00:01
--- a/examples/balance/log.27Sep16.balance.neigh.static.g++.4
+++ b/examples/balance/log.27Sep16.balance.neigh.static.g++.4
@ -0,0 +1,207 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
+  rebalancing time: 0.00040102 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
+Memory usage per processor = 2.77892 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 1.42566 on 4 procs for 250 steps with 4000 atoms
+
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
+balance		1.0 shift x 10 1.0 weight neigh 0.8
+  rebalancing time: 0.000426054 seconds
+  iteration count = 10
+  neigh weight factor: 0.8
+  initial/final max load/proc = 1687.06 1002.87
+  initial/final imbalance factor = 1.68662 1.0026
+  x cuts: 0 0.306885 0.452881 0.599335 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Memory usage per processor = 2.7999 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 1.02512 on 4 procs for 250 steps with 4000 atoms
+
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+balance		1.0 shift x 10 1.0 weight neigh 0.8
+  rebalancing time: 0.000252008 seconds
+  iteration count = 10
+  neigh weight factor: 0.8
+  initial/final max load/proc = 1054.41 1008.56
+  initial/final imbalance factor = 1.05567 1.00976
+  x cuts: 0 0.303588 0.449887 0.597189 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250 post no
+Memory usage per processor = 2.7999 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 1.03672 on 4 procs for 250 steps with 4000 atoms
+
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+balance		1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
+  rebalancing time: 0.000267982 seconds
+  iteration count = 10
+  neigh weight factor: 0.8
+  time weight factor: 0.6
+  initial/final max load/proc = 1393.27 1116.61
+  initial/final imbalance factor = 1.25201 1.0034
+  x cuts: 0 0.337163 0.448601 0.555904 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Memory usage per processor = 2.7999 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 1.07042 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 100895.237 tau/day, 233.554 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.56894    | 0.64706    | 0.72522    |   8.1 | 60.45
+Neigh   | 0.091286   | 0.17756    | 0.29256    |  20.9 | 16.59
+Comm    | 0.042178   | 0.23721    | 0.40194    |  31.6 | 22.16
+Output  | 0.00012493 | 0.0001505  | 0.00017571 |   0.1 |  0.01
+Modify  | 0.0016253  | 0.0032219  | 0.0054028  |   2.9 |  0.30
+Other   |            | 0.005214   |            |       |  0.49
+
+Nlocal:    1000 ave 1695 max 489 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Nghost:    8733.5 ave 10199 max 7650 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs:    150170 ave 166473 max 132232 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+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: 0.000238895 seconds
+  iteration count = 10
+  neigh weight factor: 0.8
+  time weight factor: 0.6
+  initial/final max load/proc = 1167.62 1095.43
+  initial/final imbalance factor = 1.07395 1.00755
+  x cuts: 0 0.345978 0.449963 0.551398 1
+  y cuts: 0 1
+  z cuts: 0 1
+run             250
+Memory usage per processor = 2.7999 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 1.11596 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 96777.859 tau/day, 224.023 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.56315    | 0.66085    | 0.76319    |  10.9 | 59.22
+Neigh   | 0.085606   | 0.18033    | 0.29805    |  21.9 | 16.16
+Comm    | 0.044225   | 0.2661     | 0.4596     |  35.4 | 23.84
+Output  | 0.00015068 | 0.0001756  | 0.00020194 |   0.1 |  0.02
+Modify  | 0.0015557  | 0.0032289  | 0.0054245  |   3.0 |  0.29
+Other   |            | 0.005279   |            |       |  0.47
+
+Nlocal:    1000 ave 1694 max 462 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:    8755.25 ave 10227 max 7675 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+Neighs:    149995 ave 173733 max 125545 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 599979
+Ave neighs/atom = 149.995
+Neighbor list builds = 25
+Dangerous builds = 0
+
+Total wall time: 0:00:05
--- a/examples/balance/log.27Sep16.balance.var.dynamic.g++.2
+++ b/examples/balance/log.27Sep16.balance.var.dynamic.g++.2
@ -0,0 +1,250 @@
+LAMMPS (26 Sep 2016)
+# 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
+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 ...
+  1 neighbor list requests
+  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
+  rebalancing time: 0.000465155 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
+Memory usage per processor = 3.23652 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 3.69088 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 58522.605 tau/day, 135.469 timesteps/s
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3504     | 2.5517     | 2.7529     |  12.6 | 69.13
+Neigh   | 0.64397    | 0.73493    | 0.82589    |  10.6 | 19.91
+Comm    | 0.084433   | 0.37799    | 0.67156    |  47.7 | 10.24
+Output  | 0.00024199 | 0.00026727 | 0.00029254 |   0.2 |  0.01
+Modify  | 0.013371   | 0.014984   | 0.016598   |   1.3 |  0.41
+Other   |            | 0.01102    |            |       |  0.30
+
+Nlocal:    2000 ave 2358 max 1642 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    10463 ave 11178 max 9748 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    298070 ave 345748 max 250391 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
+Memory usage per processor = 3.24081 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 4.04546 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 53393.133 tau/day, 123.595 timesteps/s
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.0718     | 2.5709     | 3.0701     |  31.1 | 63.55
+Neigh   | 0.58891    | 0.73311    | 0.87732    |  16.8 | 18.12
+Comm    | 0.068946   | 0.71436    | 1.3598     |  76.4 | 17.66
+Output  | 0.00024986 | 0.00027978 | 0.00030971 |   0.2 |  0.01
+Modify  | 0.012742   | 0.015146   | 0.01755    |   2.0 |  0.37
+Other   |            | 0.01163    |            |       |  0.29
+
+Nlocal:    2000 ave 2384 max 1616 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    10412.5 ave 11172 max 9653 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    300836 ave 358757 max 242914 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: 0.000392914 seconds
+  iteration count = 10
+  group weights: fast=0.8 slow=2.5
+  storing weight in atom property d_WEIGHT
+  initial/final max load/proc = 3464.4 2800.6
+  initial/final imbalance factor = 1.24172 1.0038
+  x cuts: 0 0.454927 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
+Memory usage per processor = 3.24081 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 3.50707 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 61589.821 tau/day, 142.569 timesteps/s
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.4976     | 2.5822     | 2.6669     |   5.3 | 73.63
+Neigh   | 0.69706    | 0.73285    | 0.76865    |   4.2 | 20.90
+Comm    | 0.11878    | 0.16671    | 0.21464    |  11.7 |  4.75
+Output  | 0.00026321 | 0.00028443 | 0.00030565 |   0.1 |  0.01
+Modify  | 0.013662   | 0.014432   | 0.015203   |   0.6 |  0.41
+Other   |            | 0.01054    |            |       |  0.30
+
+Nlocal:    2000 ave 2113 max 1887 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    10348.5 ave 10873 max 9824 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    302958 ave 314826 max 291091 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
+Memory usage per processor = 3.24081 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   0.54679572   -6.2646443            0   -5.4446558   -1.8115723    4738.2137 
+    1650   0.53806586   -6.2519009            0   -5.4450039   -1.7409151    4738.2137 
+    1700   0.53479442   -6.2469034            0   -5.4449123   -1.7162447    4738.2137 
+    1750   0.53714075   -6.2506513            0   -5.4451416   -1.7340207    4738.2137 
+    1800   0.52750518   -6.2358818            0   -5.4448219   -1.6875359    4738.2137 
+    1850   0.54585315   -6.2629365            0   -5.4443615   -1.7758587    4738.2137 
+    1900   0.53011039    -6.238762            0   -5.4437952   -1.6381988    4738.2137 
+    1950   0.54287744   -6.2583143            0   -5.4442018   -1.7367676    4738.2137 
+    2000   0.52770954   -6.2349628            0   -5.4435964   -1.5593554    4738.2137 
+Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 62389.230 tau/day, 144.420 timesteps/s
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.5495     | 2.5809     | 2.6123     |   2.0 | 74.55
+Neigh   | 0.68762    | 0.72466    | 0.7617     |   4.4 | 20.93
+Comm    | 0.12518    | 0.13173    | 0.13829    |   1.8 |  3.80
+Output  | 0.00024581 | 0.00026357 | 0.00028133 |   0.1 |  0.01
+Modify  | 0.013486   | 0.014313   | 0.015139   |   0.7 |  0.41
+Other   |            | 0.01028    |            |       |  0.30
+
+Nlocal:    2000 ave 2135 max 1865 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:    10311.5 ave 10838 max 9785 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    303996 ave 309135 max 298857 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 607992
+Ave neighs/atom = 151.998
+Neighbor list builds = 51
+Dangerous builds = 0
+Total wall time: 0:00:14
--- a/examples/body/in.body
+++ b/examples/body/in.body
@ -11,13 +11,19 @@ velocity	all create 1.44 87287 loop geom
 pair_style	body 5.0
 pair_coeff	* * 1.0 1.0

-neighbor	0.3 bin
+neighbor	0.5 bin
+neigh_modify    every 1 delay 0 check yes

 fix		1 all nve/body
+#fix		1 all nvt/body temp 1.44 1.44 1.0
 fix		2 all enforce2d

 #compute         1 all body/local type 1 2 3
 #dump            1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]

-thermo          500
+#dump		2 all image 1000 image.*.jpg type type &
+#		zoom 1.6 adiam 1.5 body type 1.0 0
+#dump_modify    2 pad 5
+
+thermo          100
 run		10000
--- a/examples/cmap/charmm22.cmap
+++ b/examples/cmap/charmm22.cmap
@ -1,4 +1,5 @@
-# Title: charmm correction map
+# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu  CITATION: TBA
+# Title: charmm22/charmm27 dihedral correction map

 #  alanine map, type 1

--- a/examples/neb/README
+++ b/examples/neb/README
@ -1,12 +1,18 @@
 Run these examples as:

-mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop1
-mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop2
-mpirun -np 3 lmp_linux -partition 3x1 -in in.neb.sivac
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2
+mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac

-Create dump files to do visualization from via Python tools:
-(see lammps/tools/README and lammps/tools/python/README
-for more info on these Python scripts)
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2
+mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac
+mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac
+
+If you uncomment the dump command lines in the input scripts, you can
+create dump files to do visualization from via Python tools: (see
+lammps/tools/README and lammps/tools/python/README for more info on
+these Python scripts)

 python ~/lammps/tools/python/neb_combine.py -o dump.hop1.combine
 					    -b dump.nonneb.1 
--- a/examples/neb/in.neb.hop1
+++ b/examples/neb/in.neb.hop1
@ -14,10 +14,13 @@ variable	u uloop 20

 lattice		hex 0.9
 region		box block 0 20 0 10 -0.25 0.25
-create_box	3 box
-create_atoms	1 box

-mass		* 1.0
+#create_box	3 box
+#create_atoms	1 box
+#mass		* 1.0
+#write_data      initial.hop1
+
+read_data        initial.hop1

 # LJ potentials

--- a/examples/neb/in.neb.hop2
+++ b/examples/neb/in.neb.hop2
@ -15,11 +15,14 @@ variable	u uloop 20
 lattice		hex 0.9
 region		box block 0 20 0 11 -0.25 0.25
 region		box1 block 0 20 0 10 -0.25 0.25
-create_box	3 box
-create_atoms	1 region box1
-create_atoms	1 single 11.5 10.5 0

-mass		* 1.0
+#create_box	3 box
+#create_atoms	1 region box1
+#create_atoms	1 single 11.5 10.5 0
+#mass		* 1.0
+#write_data      initial.hop2
+
+read_data        initial.hop2

 # LJ potentials

--- a/examples/neb/in.neb.sivac
+++ b/examples/neb/in.neb.sivac
@ -30,17 +30,20 @@ lattice         custom $a               &
 region          myreg block     0 4 &
                                0 4 &
                                0 4
-create_box      1 myreg
-create_atoms    1 region myreg

-mass            1       28.06
+#create_box      1 myreg
+#create_atoms    1 region myreg
+#mass            1       28.06
+#write_data      initial.sivac

-group Si type 1
+read_data       initial.sivac

 # make a vacancy

+group Si type 1
+
 group del id 300
-delete_atoms group del
+delete_atoms group del compress no
 group vacneigh id 174 175 301 304 306 331 337
 
 # choose potential
@ -54,7 +57,7 @@ variable	u uloop 20

 # only output atoms near vacancy

-dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
+#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z

 # initial minimization to relax vacancy

@ -72,5 +75,4 @@ thermo		100
 timestep        0.01
 min_style	quickmin

-neb		0.0 0.01 50 100 10 final final.sivac
-
+neb		0.0 0.01 100 100 10 final final.sivac
--- a/examples/neb/initial.hop1
+++ b/examples/neb/initial.hop1
@ -0,0 +1,860 @@
+LAMMPS data file via write_data, version 27 Sep 2016, timestep = 0
+
+420 atoms
+3 atom types
+
+0.0000000000000000e+00 2.2653923264628304e+01 xlo xhi
+-1.9618873042551413e-03 1.9620834929855668e+01 ylo yhi
+-2.8317404080785380e-01 2.8317404080785380e-01 zlo zhi
+
+Masses
+
+1 1
+2 1
+3 1
+
+Atoms # atomic
+
+1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0
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--- a/examples/neb/initial.hop2
+++ b/examples/neb/initial.hop2
@ -0,0 +1,862 @@
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--- a/examples/neb/initial.sivac
+++ b/examples/neb/initial.sivac
--- a/examples/neb/log.28Sep16.neb.hop1.g++.4
+++ b/examples/neb/log.28Sep16.neb.hop1.g++.4
@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (27 Sep 2016)
 Running on 4 partitions of processors
 Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
 0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
--- a/examples/neb/log.28Sep16.neb.hop1.g++.8
+++ b/examples/neb/log.28Sep16.neb.hop1.g++.8
@ -0,0 +1,10 @@
+LAMMPS (27 Sep 2016)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 
+100   0.10482171  0.085218406  0.014588234  0.066178435   0.19602242 0.0070900401 0.0022691875    2.3031875            0   -3.0535967   0.31839181   -3.0473647     0.639876   -3.0465067            1   -3.0487759 
+111  0.096708718  0.078036984  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+111   0.20234693   0.17770387  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 
+178   0.09975409  0.093814031  0.010577358  0.024247224   0.09975409 0.0071042931 0.0022851195     2.312004            0   -3.0535969   0.31607934   -3.0473923     0.618931   -3.0464926            1   -3.0487777 
--- a/examples/neb/log.28Sep16.neb.hop2.g++.4
+++ b/examples/neb/log.28Sep16.neb.hop2.g++.4
@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (27 Sep 2016)
 Running on 4 partitions of processors
 Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
 0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
--- a/examples/neb/log.28Sep16.neb.hop2.g++.8
+++ b/examples/neb/log.28Sep16.neb.hop2.g++.8
@ -0,0 +1,18 @@
+LAMMPS (27 Sep 2016)
+Running on 4 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 
+100   0.24646695   0.10792196   0.01781018  0.098854684   0.63725646  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 
+200  0.061777741  0.050288749  0.012466513  0.020420207   0.88741041 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 
+300  0.056346766  0.030000618 0.0093152917  0.013765031    1.0101529 0.0014069751 0.0014068154    1.1699608            0   -3.0514942   0.30992449   -3.0502613   0.64174291   -3.0500873            1   -3.0514941 
+400  0.025589489  0.015671005 0.0061287063  0.008588518    1.1136424  0.001370987 0.0013709154    1.1704204            0   -3.0514943   0.32016645   -3.0502198   0.65324019   -3.0501233            1   -3.0514943 
+500  0.014778626 0.0092108366 0.0042668521 0.0059963914    1.1636579 0.0013527466 0.0013527072    1.1706283            0   -3.0514944   0.32550275   -3.0501993   0.65875414   -3.0501416            1   -3.0514943 
+600   0.08786211  0.020876327 0.0031421548 0.0051657363    1.1898894 0.0013430848 0.0013430599    1.1707681            0   -3.0514944   0.32831927   -3.0501889   0.66160681   -3.0501513            1   -3.0514944 
+633 0.0098132678 0.0055392541 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
+Climbing replica = 3
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+633    1.1924486    1.1648685 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 
+733  0.095331134  0.089136608 0.0021551441 0.0031844438  0.043042998 0.0016022317 0.0016022168     1.170789            0   -3.0514944   0.29157063   -3.0503375   0.50358402   -3.0498922            1   -3.0514944 
+833   0.10539135  0.030724373 0.0013749699  0.002221013   0.10539135 0.0016019798  0.001601971    1.1732118            0   -3.0514944   0.26249002   -3.0504848   0.50415223   -3.0498924            1   -3.0514944 
+933   0.01883894  0.011496399 0.0011058925 0.0018178041  0.014621806 0.0016018934 0.0016018865     1.173866            0   -3.0514944   0.25788763   -3.0505113   0.50466375   -3.0498925            1   -3.0514944 
+996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244     1.174511            0   -3.0514944    0.2544553   -3.0505324   0.50520462   -3.0498926            1   -3.0514944 
--- a/examples/neb/log.28Sep16.neb.sivac.g++.3
+++ b/examples/neb/log.28Sep16.neb.sivac.g++.3
@ -0,0 +1,14 @@
+LAMMPS (27 Sep 2016)
+Running on 3 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
+10   0.27332818  0.040944923  0.039164338   0.27332818   0.17804882   0.51235911     0.497084    1.6790474            0   -2213.3364   0.49024121    -2212.824            1   -2213.3211 
+20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
+30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
+40    0.0421393 0.0037035761   0.01173707    0.0421393  0.026104735   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
+50  0.025897844 0.0022804241 0.0081056535  0.025897844  0.016908913    0.5101712   0.51008591     1.739143            0   -2213.3373   0.49923344   -2212.8272            1   -2213.3373 
+59   0.00962839 0.0012946076  0.005657505  0.009365729  0.012040803   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+59  0.012040803 0.0031505502  0.005657505  0.009365729  0.012040803   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
+63  0.009152118 0.0016692472 0.0049645771 0.0081967836  0.009152118   0.51013743   0.51010776    1.7409028            0   -2213.3374   0.50022239   -2212.8272            1   -2213.3373 
--- a/examples/neb/log.28Sep16.neb.sivac.g++.6
+++ b/examples/neb/log.28Sep16.neb.sivac.g++.6
@ -0,0 +1,14 @@
+LAMMPS (27 Sep 2016)
+Running on 3 partitions of processors
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
+10   0.27332818  0.040944923  0.039164338   0.27332818   0.17804882   0.51235911     0.497084    1.6790474            0   -2213.3364   0.49024121    -2212.824            1   -2213.3211 
+20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
+30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
+40  0.042139305 0.0037035764   0.01173707  0.042139305  0.026104735   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
+50  0.025899631 0.0022805513 0.0081057075  0.025899631  0.016908929    0.5101712   0.51008591     1.739143            0   -2213.3373   0.49923345   -2212.8272            1   -2213.3373 
+59 0.0096285044 0.0012946258 0.0056576061 0.0093678253  0.012040919   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
+Climbing replica = 2
+Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
+59  0.012040919 0.0031505771 0.0056576061 0.0093678253  0.012040919   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955698   -2212.8272            1   -2213.3373 
+63 0.0091523813 0.0016692845 0.0049647607 0.0081998372 0.0091523813   0.51013743   0.51010775    1.7409028            0   -2213.3374   0.50022236   -2212.8272            1   -2213.3373 
--- a/examples/neb/log.28Sep16.neb.sivac.g++.9
+++ b/examples/neb/log.28Sep16.neb.sivac.g++.9
@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (27 Sep 2016)
 Running on 3 partitions of processors
 Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
 0    7.5525391    1.6345605   0.16683659    7.5525391    7.5525391    1.5383951            0    1.6207355            0   -2213.3343          0.5   -2212.4096            1   -2211.7959 
@ -6,9 +6,9 @@ Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 P
 20    0.1820396  0.018049916  0.024428411    0.1820396   0.08601739   0.51038174    0.5080746    1.7224961            0    -2213.337   0.49199582   -2212.8266            1   -2213.3347 
 30  0.043288796 0.0068108825  0.017372479  0.043288796  0.049466709   0.51032316    0.5095943    1.7304745            0   -2213.3371   0.49553568   -2212.8268            1   -2213.3364 
 40  0.042139318 0.0037035773  0.011737071  0.042139318  0.026104737   0.51022733    0.5100163    1.7366752            0   -2213.3373   0.49838067   -2212.8271            1   -2213.3371 
-50  0.025904252 0.0022808801  0.008105847  0.025904252  0.016908971    0.5101712   0.51008591    1.7391431            0   -2213.3373   0.49923347   -2212.8272            1   -2213.3373 
+50  0.025904121 0.0022808707 0.0081058431  0.025904121  0.016908969    0.5101712   0.51008591    1.7391431            0   -2213.3373   0.49923346   -2212.8272            1   -2213.3373 
+59 0.0096287928 0.0012946716  0.005657861 0.0093731008   0.01204121   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955696   -2212.8272            1   -2213.3373 
 Climbing replica = 2
 Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
-50  0.025904252 0.0044134315  0.008105847  0.025904252  0.016908971    0.5101712   0.51008591    1.7391431            0   -2213.3373   0.49923347   -2212.8272            1   -2213.3373 
-60  0.011518317 0.0013089596 0.0054472815  0.011518317 0.0091629734   0.51014415   0.51010903    1.7406815            0   -2213.3374   0.50065207   -2212.8272            1   -2213.3373 
-61 0.0089525108 0.0012703829 0.0052524345 0.0088142351 0.0089525108   0.51014321   0.51010962    1.7407173            0   -2213.3374   0.50065779   -2212.8272            1   -2213.3373 
+59   0.01204121 0.0031506449  0.005657861 0.0093731008   0.01204121   0.51014185   0.51010207    1.7404554            0   -2213.3374   0.49955696   -2212.8272            1   -2213.3373 
+63 0.0091530442 0.0016693787 0.0049652227 0.0082075097 0.0091530442   0.51013743   0.51010775    1.7409027            0   -2213.3374   0.50022228   -2212.8272            1   -2213.3373 
--- a/examples/prd/README
+++ b/examples/prd/README
@ -1,5 +1,6 @@
 Run this example as:

-mpirun -np 4 lmp_linux -partition 4x1 -in in.prd
+mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
+mpirun -np 8 lmp_g++ -partition 4x2 -in in.prd

 You should be able to use any number of replicas >= 3.
--- a/examples/prd/log.15Feb16.prd.g++.4
+++ b/examples/prd/log.15Feb16.prd.g++.4
@ -1,22 +0,0 @@
-LAMMPS (15 Feb 2016)
-Running on 4 partitions of processors
-Step CPU Clock Event Correlated Coincident Replica
-100 0.000 0 0 0 0 0
-100 0.539 0 0 0 0 0
-100 0.694 0 0 0 0 0
-100 0.850 0 0 0 0 0
-100 0.928 0 0 0 0 0
-200 1.555 400 1 0 4 1
-300 1.924 500 2 1 1 1
-500 3.495 772 3 0 2 2
-800 5.446 1328 4 0 2 2
-1000 7.037 1636 5 0 1 3
-1000 7.989 1636 5 0 1 3
-1200 8.838 1908 6 0 1 2
-1300 9.212 2008 7 1 1 2
-1900 12.291 4024 8 0 1 3
-1900 12.832 4024 8 0 1 3
-1900 13.157 4024 8 0 1 3
-1900 13.320 4024 8 0 1 3
-2100 14.090 4220 9 0 2 3
-Loop time of 14.0941 on 4 procs for 2000 steps with 511 atoms
--- a/examples/prd/log.29Sep16.prd.g++.4
+++ b/examples/prd/log.29Sep16.prd.g++.4
@ -0,0 +1,22 @@
+LAMMPS (28 Sep 2016)
+Running on 4 partitions of processors
+Step CPU Clock Event Correlated Coincident Replica
+100 0.000 0 0 0 0 0
+100 0.521 0 0 0 0 0
+100 0.670 0 0 0 0 0
+100 0.822 0 0 0 0 0
+100 0.896 0 0 0 0 0
+200 1.555 400 1 0 4 1
+300 1.918 500 2 1 1 1
+500 3.476 772 3 0 2 2
+800 5.379 1328 4 0 2 2
+1000 6.914 1636 5 0 1 3
+1000 7.859 1636 5 0 1 3
+1200 8.658 1908 6 0 1 2
+1300 9.018 2008 7 1 1 2
+1900 12.005 4024 8 0 1 3
+1900 12.539 4024 8 0 1 3
+1900 12.861 4024 8 0 1 3
+1900 13.027 4024 8 0 1 3
+2100 13.798 4220 9 0 2 3
+Loop time of 13.8021 on 4 procs for 2000 steps with 511 atoms
--- a/examples/prd/log.29Sep16.prd.g++.8
+++ b/examples/prd/log.29Sep16.prd.g++.8
@ -0,0 +1,22 @@
+LAMMPS (28 Sep 2016)
+Running on 4 partitions of processors
+Step CPU Clock Event Correlated Coincident Replica
+100 0.000 0 0 0 0 0
+100 0.289 0 0 0 0 0
+100 0.373 0 0 0 0 0
+100 0.458 0 0 0 0 0
+100 0.500 0 0 0 0 0
+200 0.800 400 1 0 4 1
+300 0.999 500 2 1 1 1
+500 1.834 772 3 0 2 2
+800 2.864 1328 4 0 2 2
+1000 3.706 1636 5 0 1 3
+1000 4.211 1636 5 0 1 3
+1200 4.655 1908 6 0 1 2
+1300 4.854 2008 7 1 1 2
+1900 6.503 4024 8 0 1 3
+1900 6.792 4024 8 0 1 3
+1900 6.968 4024 8 0 1 3
+1900 7.055 4024 8 0 1 3
+2100 7.463 4220 9 0 2 3
+Loop time of 7.46531 on 8 procs for 2000 steps with 511 atoms
--- a/examples/prd/screen.29Sep16.prd.g++.4.0
+++ b/examples/prd/screen.29Sep16.prd.g++.4.0
--- a/examples/prd/screen.29Sep16.prd.g++.4.1
+++ b/examples/prd/screen.29Sep16.prd.g++.4.1
--- a/examples/prd/screen.29Sep16.prd.g++.4.2
+++ b/examples/prd/screen.29Sep16.prd.g++.4.2
--- a/examples/prd/screen.29Sep16.prd.g++.4.3
+++ b/examples/prd/screen.29Sep16.prd.g++.4.3
--- a/examples/prd/screen.29Sep16.prd.g++.8.0
+++ b/examples/prd/screen.29Sep16.prd.g++.8.0
--- a/examples/prd/screen.29Sep16.prd.g++.8.1
+++ b/examples/prd/screen.29Sep16.prd.g++.8.1
--- a/examples/prd/screen.29Sep16.prd.g++.8.2
+++ b/examples/prd/screen.29Sep16.prd.g++.8.2
--- a/examples/prd/screen.29Sep16.prd.g++.8.3
+++ b/examples/prd/screen.29Sep16.prd.g++.8.3
--- a/examples/snap/Ta06A_pot.snap
+++ b/examples/snap/Ta06A_pot.snap
@ -9,9 +9,9 @@ variable zblz equal 73

 # Specify hybrid with SNAP, ZBL

-pair_style hybrid/overlay &
-zbl ${zblcutinner} ${zblcutouter} &
-snap
+pair_style hybrid/overlay snap &
+zbl ${zblcutinner} ${zblcutouter}
+
 pair_coeff 1 1 zbl ${zblz} ${zblz}
 pair_coeff * * snap Ta06A.snapcoeff Ta Ta06A.snapparam Ta

--- a/examples/tad/README
+++ b/examples/tad/README
@ -1,5 +1,5 @@
 Run this example as:

-mpirun -np 3 lmp_linux -partition 3x1 -in in.tad
+mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad

 You should be able to use any number of replicas >= 3.
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@ -150,7 +150,7 @@ colvar::colvar(std::string const &conf)
    feature_states[f_cv_linear]->enabled = lin;
  }

-  // Colvar is homogeneous iff:
+  // Colvar is homogeneous if:
  // - it is linear (hence not scripted)
  // - all cvcs have coefficient 1 or -1
  // i.e. sum or difference of cvcs
@ -375,28 +375,16 @@ colvar::colvar(std::string const &conf)

  {
    bool temp;
-    if (get_keyval(conf, "outputSystemForce", temp, false)) {
-      cvm::error("Colvar option outputSystemForce is deprecated.\n"
-        "Please use outputTotalForce, or outputSystemForce within an ABF bias.");
+    if (get_keyval(conf, "outputSystemForce", temp, false, colvarparse::parse_silent)) {
+      cvm::error("Option outputSystemForce is deprecated: only outputTotalForce is supported instead.\n"
+                 "The two are NOT identical: see http://colvars.github.io/totalforce.html.\n", INPUT_ERROR);
      return;
    }
  }

-  {
-    bool b_output_total_force;
-    get_keyval(conf, "outputTotalForce", b_output_total_force, false);
-    if (b_output_total_force) {
-      enable(f_cv_output_total_force);
-    }
-  }
-
-  {
-    bool b_output_applied_force;
-    get_keyval(conf, "outputAppliedForce", b_output_applied_force, false);
-    if (b_output_applied_force) {
-      enable(f_cv_output_applied_force);
-    }
-  }
+  get_keyval_feature(this, conf, "outputTotalForce", f_cv_output_total_force, false);
+  get_keyval_feature(this, conf, "outputAppliedForce", f_cv_output_applied_force, false);
+  get_keyval_feature(this, conf, "subtractAppliedForce", f_cv_subtract_applied_force, false);

  // Start in active state by default
  enable(f_cv_active);
@ -409,6 +397,8 @@ colvar::colvar(std::string const &conf)
  fj.type(value());
  ft.type(value());
  ft_reported.type(value());
+  f_old.type(value());
+  f_old.reset();

  if (cvm::b_analysis)
    parse_analysis(conf);
@ -519,6 +509,8 @@ int colvar::init_components(std::string const &conf)
    "number", "coordNum");
  error_code |= init_components_type<selfcoordnum>(conf, "self-coordination "
    "number", "selfCoordNum");
+  error_code |= init_components_type<groupcoordnum>(conf, "group-coordination "
+    "number", "groupCoord");
  error_code |= init_components_type<angle>(conf, "angle", "angle");
  error_code |= init_components_type<dipole_angle>(conf, "dipole angle", "dipoleAngle");
  error_code |= init_components_type<dihedral>(conf, "dihedral", "dihedral");
@ -1104,6 +1096,14 @@ int colvar::calc_colvar_properties()

  } else {

+    if (is_enabled(f_cv_subtract_applied_force)) {
+      // correct the total force only if it has been measured
+      // TODO add a specific test instead of relying on sq norm
+      if (ft.norm2() > 0.0) {
+        ft -= f_old;
+      }
+    }
+
    x_reported = x;
    ft_reported = ft;
  }
@ -1210,6 +1210,10 @@ cvm::real colvar::update_forces_energy()
    x_old = x;
  }

+  if (is_enabled(f_cv_subtract_applied_force)) {
+    f_old = f;
+  }
+
  if (cvm::debug())
    cvm::log("Done updating colvar \""+this->name+"\".\n");
  return (potential_energy + kinetic_energy);
@ -1640,15 +1644,9 @@ std::ostream & colvar::write_traj(std::ostream &os)
  }

  if (is_enabled(f_cv_output_applied_force)) {
-    if (is_enabled(f_cv_extended_Lagrangian)) {
-      os << " "
-         << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
-         << fr;
-    } else {
-      os << " "
-         << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
-         << f;
-    }
+    os << " "
+       << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
+       << applied_force();
  }

  return os;
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@ -175,6 +175,9 @@ public:
  /// (if defined) contribute to it
  colvarvalue f;

+  /// Applied force at the previous step (to be subtracted from total force if needed)
+  colvarvalue f_old;
+
  /// \brief Total force, as derived from the atomic trajectory;
  /// should equal the system force plus \link f \endlink
  colvarvalue ft;
@ -272,10 +275,13 @@ public:
  /// \brief Calculate the quantities associated to the colvar (but not to the CVCs)
  int calc_colvar_properties();

-  /// Get the current biasing force
-  inline colvarvalue bias_force() const
+  /// Get the current applied force
+  inline colvarvalue const applied_force() const
  {
-    return fb;
+    if (is_enabled(f_cv_extended_Lagrangian)) {
+      return fr;
+    }
+    return f;
  }

  /// Set the total biasing force to zero
@ -482,6 +488,7 @@ public:
  class dihedral;
  class coordnum;
  class selfcoordnum;
+  class groupcoordnum;
  class h_bond;
  class rmsd;
  class orientation_angle;
--- a/lib/colvars/colvarbias_histogram.cpp
+++ b/lib/colvars/colvarbias_histogram.cpp
@ -67,7 +67,7 @@ int colvarbias_histogram::init(std::string const &conf)

  if (colvar_array_size > 0) {
    weights.assign(colvar_array_size, 1.0);
-    get_keyval(conf, "weights", weights, weights, colvarparse::parse_silent);
+    get_keyval(conf, "weights", weights, weights);
  }

  for (i = 0; i < colvars.size(); i++) {
@ -79,7 +79,7 @@ int colvarbias_histogram::init(std::string const &conf)

  {
    std::string grid_conf;
-    if (key_lookup(conf, "grid", grid_conf)) {
+    if (key_lookup(conf, "histogramGrid", grid_conf)) {
      grid->parse_params(grid_conf);
    }
  }
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@ -92,7 +92,11 @@ int colvarbias_meta::init(std::string const &conf)
    get_keyval(conf, "keepHills", keep_hills, false);
    if (! get_keyval(conf, "writeFreeEnergyFile", dump_fes, true))
      get_keyval(conf, "dumpFreeEnergyFile", dump_fes, true, colvarparse::parse_silent);
-    get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false);
+    if (get_keyval(conf, "saveFreeEnergyFile", dump_fes_save, false, colvarparse::parse_silent)) {
+      cvm::log("Option \"saveFreeEnergyFile\" is deprecated, "
+               "please use \"keepFreeEnergyFiles\" instead.");
+    }
+    get_keyval(conf, "keepFreeEnergyFiles", dump_fes_save, dump_fes_save);

    hills_energy           = new colvar_grid_scalar(colvars);
    hills_energy_gradients = new colvar_grid_gradient(colvars);
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@ -612,3 +612,250 @@ cvm::real colvarbias_restraint_linear::restraint_convert_k(cvm::real k,



+colvarbias_restraint_histogram::colvarbias_restraint_histogram(char const *key)
+  : colvarbias(key)
+{
+  lower_boundary = 0.0;
+  upper_boundary = 0.0;
+  width = 0.0;
+  gaussian_width = 0.0;
+}
+
+
+int colvarbias_restraint_histogram::init(std::string const &conf)
+{
+  colvarbias::init(conf);
+
+  get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary);
+  get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary);
+  get_keyval(conf, "width", width, width);
+
+  if (width <= 0.0) {
+    cvm::error("Error: \"width\" must be positive.\n", INPUT_ERROR);
+  }
+
+  get_keyval(conf, "gaussianWidth", gaussian_width, 2.0 * width, colvarparse::parse_silent);
+  get_keyval(conf, "gaussianSigma", gaussian_width, 2.0 * width);
+
+  if (lower_boundary >= upper_boundary) {
+    cvm::error("Error: the upper boundary, "+
+               cvm::to_str(upper_boundary)+
+               ", is not higher than the lower boundary, "+
+               cvm::to_str(lower_boundary)+".\n",
+               INPUT_ERROR);
+  }
+
+  cvm::real const nbins = (upper_boundary - lower_boundary) / width;
+  int const nbins_round = (int)(nbins);
+
+  if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
+    cvm::log("Warning: grid interval ("+
+             cvm::to_str(lower_boundary, cvm::cv_width, cvm::cv_prec)+" - "+
+             cvm::to_str(upper_boundary, cvm::cv_width, cvm::cv_prec)+
+             ") is not commensurate to its bin width ("+
+             cvm::to_str(width, cvm::cv_width, cvm::cv_prec)+").\n");
+  }
+
+  p.resize(nbins_round);
+  ref_p.resize(nbins_round);
+  p_diff.resize(nbins_round);
+
+  bool const inline_ref_p =
+    get_keyval(conf, "refHistogram", ref_p.data_array(), ref_p.data_array());
+  std::string ref_p_file;
+  get_keyval(conf, "refHistogramFile", ref_p_file, std::string(""));
+  if (ref_p_file.size()) {
+    if (inline_ref_p) {
+      cvm::error("Error: cannot specify both refHistogram and refHistogramFile at the same time.\n",
+                 INPUT_ERROR);
+    } else {
+      std::ifstream is(ref_p_file.c_str());
+      std::string data_s = "";
+      std::string line;
+      while (getline_nocomments(is, line)) {
+        data_s.append(line+"\n");
+      }
+      if (data_s.size() == 0) {
+        cvm::error("Error: file \""+ref_p_file+"\" empty or unreadable.\n", FILE_ERROR);
+      }
+      is.close();
+      cvm::vector1d<cvm::real> data;
+      if (data.from_simple_string(data_s) != 0) {
+        cvm::error("Error: could not read histogram from file \""+ref_p_file+"\".\n");
+      }
+      if (data.size() == 2*ref_p.size()) {
+        // file contains both x and p(x)
+        size_t i;
+        for (i = 0; i < ref_p.size(); i++) {
+          ref_p[i] = data[2*i+1];
+        }
+      } else if (data.size() == ref_p.size()) {
+        ref_p = data;
+      } else {
+        cvm::error("Error: file \""+ref_p_file+"\" contains a histogram of different length.\n",
+                   INPUT_ERROR);
+      }
+    }
+  }
+  cvm::real const ref_integral = ref_p.sum() * width;
+  if (std::fabs(ref_integral - 1.0) > 1.0e-03) {
+    cvm::log("Reference distribution not normalized, normalizing to unity.\n");
+    ref_p /= ref_integral;
+  }
+
+  get_keyval(conf, "writeHistogram", b_write_histogram, false);
+  get_keyval(conf, "forceConstant", force_k, 1.0);
+
+  return COLVARS_OK;
+}
+
+
+colvarbias_restraint_histogram::~colvarbias_restraint_histogram()
+{
+  p.resize(0);
+  ref_p.resize(0);
+  p_diff.resize(0);
+}
+
+
+int colvarbias_restraint_histogram::update()
+{
+  if (cvm::debug())
+    cvm::log("Updating the histogram restraint bias \""+this->name+"\".\n");
+
+  size_t vector_size = 0;
+  size_t icv;
+  for (icv = 0; icv < colvars.size(); icv++) {
+    vector_size += colvars[icv]->value().size();
+  }
+
+  cvm::real const norm = 1.0/(std::sqrt(2.0*PI)*gaussian_width*vector_size);
+
+  // calculate the histogram
+  p.reset();
+  for (icv = 0; icv < colvars.size(); icv++) {
+    colvarvalue const &cv = colvars[icv]->value();
+    if (cv.type() == colvarvalue::type_scalar) {
+      cvm::real const cv_value = cv.real_value;
+      size_t igrid;
+      for (igrid = 0; igrid < p.size(); igrid++) {
+        cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
+        p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+                                    (2.0 * gaussian_width * gaussian_width));
+      }
+    } else if (cv.type() == colvarvalue::type_vector) {
+      size_t idim;
+      for (idim = 0; idim < cv.vector1d_value.size(); idim++) {
+        cvm::real const cv_value = cv.vector1d_value[idim];
+        size_t igrid;
+        for (igrid = 0; igrid < p.size(); igrid++) {
+          cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
+          p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+                                      (2.0 * gaussian_width * gaussian_width));
+        }
+      }
+    } else {
+      // TODO
+    }
+  }
+
+  cvm::real const force_k_cv = force_k * vector_size;
+
+  // calculate the difference between current and reference
+  p_diff = p - ref_p;
+  bias_energy = 0.5 * force_k_cv * p_diff * p_diff;
+
+  // calculate the forces
+  for (icv = 0; icv < colvars.size(); icv++) {
+    colvarvalue const &cv = colvars[icv]->value();
+    colvarvalue &cv_force = colvar_forces[icv];
+    cv_force.type(cv);
+    cv_force.reset();
+
+    if (cv.type() == colvarvalue::type_scalar) {
+      cvm::real const cv_value = cv.real_value;
+      cvm::real &force = cv_force.real_value;
+      size_t igrid;
+      for (igrid = 0; igrid < p.size(); igrid++) {
+        cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
+        force += force_k_cv * p_diff[igrid] *
+          norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+                          (2.0 * gaussian_width * gaussian_width)) *
+          (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width));
+      }
+    } else if (cv.type() == colvarvalue::type_vector) {
+      size_t idim;
+      for (idim = 0; idim < cv.vector1d_value.size(); idim++) {
+        cvm::real const cv_value = cv.vector1d_value[idim];
+        cvm::real &force = cv_force.vector1d_value[idim];
+        size_t igrid;
+        for (igrid = 0; igrid < p.size(); igrid++) {
+          cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
+          force += force_k_cv * p_diff[igrid] *
+            norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+                            (2.0 * gaussian_width * gaussian_width)) *
+            (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width));
+        }
+      }
+    } else {
+      // TODO
+    }
+  }
+
+  return COLVARS_OK;
+}
+
+
+std::ostream & colvarbias_restraint_histogram::write_restart(std::ostream &os)
+{
+  if (b_write_histogram) {
+    std::string file_name(cvm::output_prefix+"."+this->name+".hist.dat");
+    std::ofstream os(file_name.c_str());
+    os << "# " << cvm::wrap_string(colvars[0]->name, cvm::cv_width)
+       << "  " << "p(" << cvm::wrap_string(colvars[0]->name, cvm::cv_width-3)
+       << ")\n";
+    size_t igrid;
+    for (igrid = 0; igrid < p.size(); igrid++) {
+      cvm::real const x_grid = (lower_boundary + (igrid+1)*width);
+      os << "  "
+         << std::setprecision(cvm::cv_prec)
+         << std::setw(cvm::cv_width)
+         << x_grid
+         << "  "
+         << std::setprecision(cvm::cv_prec)
+         << std::setw(cvm::cv_width)
+         << p[igrid] << "\n";
+    }
+    os.close();
+  }
+  return os;
+}
+
+
+std::istream & colvarbias_restraint_histogram::read_restart(std::istream &is)
+{
+  return is;
+}
+
+
+std::ostream & colvarbias_restraint_histogram::write_traj_label(std::ostream &os)
+{
+  os << " ";
+  if (b_output_energy) {
+    os << " E_"
+       << cvm::wrap_string(this->name, cvm::en_width-2);
+  }
+  return os;
+}
+
+
+std::ostream & colvarbias_restraint_histogram::write_traj(std::ostream &os)
+{
+  os << " ";
+  if (b_output_energy) {
+    os << " "
+       << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width)
+       << bias_energy;
+  }
+  return os;
+}
--- a/lib/colvars/colvarbias_restraint.h
+++ b/lib/colvars/colvarbias_restraint.h
@ -168,4 +168,52 @@ protected:
 };


+/// Restrain the 1D histogram of a set of variables (or of a multidimensional one)
+// TODO this could be reimplemented more cleanly as a derived class of both restraint and histogram
+class colvarbias_restraint_histogram : public colvarbias {
+
+public:
+
+  colvarbias_restraint_histogram(char const *key);
+  int init(std::string const &conf);
+  ~colvarbias_restraint_histogram();
+
+  virtual int update();
+
+  virtual std::istream & read_restart(std::istream &is);
+  virtual std::ostream & write_restart(std::ostream &os);
+  virtual std::ostream & write_traj_label(std::ostream &os);
+  virtual std::ostream & write_traj(std::ostream &os);
+
+protected:
+
+  /// Probability density
+  cvm::vector1d<cvm::real> p;
+
+  /// Reference probability density
+  cvm::vector1d<cvm::real> ref_p;
+
+  /// Difference between probability density and reference
+  cvm::vector1d<cvm::real> p_diff;
+
+  /// Lower boundary of the grid
+  cvm::real lower_boundary;
+
+  /// Upper boundary of the grid
+  cvm::real upper_boundary;
+
+  /// Resolution of the grid
+  cvm::real width;
+
+  /// Width of the Gaussians
+  cvm::real gaussian_width;
+
+  /// Restraint force constant
+  cvm::real force_k;
+
+  /// Write the histogram to a file
+  bool b_write_histogram;
+};
+
+
 #endif
--- a/lib/colvars/colvarcomp.cpp
+++ b/lib/colvars/colvarcomp.cpp
@ -54,6 +54,21 @@ colvar::cvc::cvc(std::string const &conf)
 }


+int colvar::cvc::init_total_force_params(std::string const &conf)
+{
+  if (get_keyval_feature(this, conf, "oneSiteSystemForce",
+                         f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) {
+    cvm::log("Warning: keyword \"oneSiteSystemForce\" is deprecated: "
+             "please use \"oneSiteTotalForce\" instead.\n");
+  }
+  if (get_keyval_feature(this, conf, "oneSiteTotalForce",
+                         f_cvc_one_site_total_force, is_enabled(f_cvc_one_site_total_force))) {
+    cvm::log("Computing total force on group 1 only");
+  }
+  return COLVARS_OK;
+}
+
+
 cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
                                          char const *group_key,
                                          bool optional)
@ -77,8 +92,6 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,

      if (is_enabled(f_cvc_scalable)) {
        cvm::log("Will enable scalable calculation for group \""+group->key+"\".\n");
-      } else {
-        cvm::log("Scalable calculation is not available for group \""+group->key+"\" with the current configuration.\n");
      }
    }

--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@ -108,6 +108,9 @@ public:
                   char const *group_key,
                   bool optional = false);

+  /// \brief Parse options pertaining to total force calculation
+  virtual int init_total_force_params(std::string const &conf);
+
  /// \brief After construction, set data related to dependency handling
  int setup();

@ -306,9 +309,6 @@ protected:
  cvm::rvector     dist_v;
  /// Use absolute positions, ignoring PBCs when present
  bool b_no_PBC;
-  /// Compute total force on first site only to avoid unwanted
-  /// coupling to other colvars (see e.g. Ciccotti et al., 2005)
-  bool b_1site_force;
 public:
  distance(std::string const &conf);
  distance();
@ -388,9 +388,6 @@ protected:
  cvm::atom_group  *ref2;
  /// Use absolute positions, ignoring PBCs when present
  bool b_no_PBC;
-  /// Compute total force on one site only to avoid unwanted
-  /// coupling to other colvars (see e.g. Ciccotti et al., 2005)
-  bool b_1site_force;
  /// Vector on which the distance vector is projected
  cvm::rvector axis;
  /// Norm of the axis
@ -854,6 +851,62 @@ public:
                                  colvarvalue const &x2) const;
 };

+
+/// \brief Colvar component: coordination number between two groups
+/// (colvarvalue::type_scalar type, range [0:N1*N2])
+class colvar::groupcoordnum
+  : public colvar::distance
+{
+protected:
+  /// \brief "Cutoff" for isotropic calculation (default)
+  cvm::real     r0;
+  /// \brief "Cutoff vector" for anisotropic calculation
+  cvm::rvector  r0_vec;
+  /// \brief Wheter dist/r0 or \vec{dist}*\vec{1/r0_vec} should ne be
+  /// used
+  bool b_anisotropic;
+  /// Integer exponent of the function numerator
+  int en;
+  /// Integer exponent of the function denominator
+  int ed;
+public:
+  /// Constructor
+  groupcoordnum(std::string const &conf);
+  groupcoordnum();
+  virtual inline ~groupcoordnum() {}
+  virtual void calc_value();
+  virtual void calc_gradients();
+  virtual void apply_force(colvarvalue const &force);
+  template<bool b_gradients>
+  /// \brief Calculate a coordination number through the function
+  /// (1-x**n)/(1-x**m), x = |A1-A2|/r0 \param r0 "cutoff" for the
+  /// coordination number \param exp_num \i n exponent \param exp_den
+  /// \i m exponent \param A1 atom \param A2 atom
+  static cvm::real switching_function(cvm::real const &r0,
+                                      int const &exp_num, int const &exp_den,
+                                      cvm::atom &A1, cvm::atom &A2);
+
+  /*
+  template<bool b_gradients>
+  /// \brief Calculate a coordination number through the function
+  /// (1-x**n)/(1-x**m), x = |(A1-A2)*(r0_vec)^-|1 \param r0_vec
+  /// vector of different cutoffs in the three directions \param
+  /// exp_num \i n exponent \param exp_den \i m exponent \param A1
+  /// atom \param A2 atom
+  static cvm::real switching_function(cvm::rvector const &r0_vec,
+                                      int const &exp_num, int const &exp_den,
+                                      cvm::atom &A1, cvm::atom &A2);
+
+  virtual cvm::real dist2(colvarvalue const &x1,
+                          colvarvalue const &x2) const;
+  virtual colvarvalue dist2_lgrad(colvarvalue const &x1,
+                                  colvarvalue const &x2) const;
+  virtual colvarvalue dist2_rgrad(colvarvalue const &x1,
+                                  colvarvalue const &x2) const;
+  */
+};
+
+
 /// \brief Colvar component: hydrogen bond, defined as the product of
 /// a colvar::coordnum and 1/2*(1-cos((180-ang)/ang_tol))
 /// (colvarvalue::type_scalar type, range [0:1])
--- a/lib/colvars/colvarcomp_angles.cpp
+++ b/lib/colvars/colvarcomp_angles.cpp
@ -18,9 +18,9 @@ colvar::angle::angle(std::string const &conf)
  group1 = parse_group(conf, "group1");
  group2 = parse_group(conf, "group2");
  group3 = parse_group(conf, "group3");
-  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
-    cvm::log("Computing total force on group 1 only");
-  }
+
+  init_total_force_params(conf);
+
  x.type(colvarvalue::type_scalar);
 }

@ -33,7 +33,6 @@ colvar::angle::angle(cvm::atom const &a1,
  provide(f_cvc_inv_gradient);
  provide(f_cvc_Jacobian);
  provide(f_cvc_com_based);
-  b_1site_force = false;

  group1 = new cvm::atom_group(std::vector<cvm::atom>(1, a1));
  group2 = new cvm::atom_group(std::vector<cvm::atom>(1, a2));
@ -94,7 +93,7 @@ void colvar::angle::calc_force_invgrads()
  // centered on group2, which means group2 is kept fixed
  // when propagating changes in the angle)

-  if (b_1site_force) {
+  if (is_enabled(f_cvc_one_site_total_force)) {
    group1->read_total_forces();
    cvm::real norm_fact = 1.0 / dxdr1.norm2();
    ft.real_value = norm_fact * dxdr1 * group1->total_force();
@ -140,9 +139,8 @@ colvar::dipole_angle::dipole_angle(std::string const &conf)
  group2 = parse_group(conf, "group2");
  group3 = parse_group(conf, "group3");

-  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
-    cvm::log("Computing total force on group 1 only");
-  }
+  init_total_force_params(conf);
+
  x.type(colvarvalue::type_scalar);
 }

@ -152,7 +150,6 @@ colvar::dipole_angle::dipole_angle(cvm::atom const &a1,
                      cvm::atom const &a3)
 {
  function_type = "dipole_angle";
-  b_1site_force = false;

  group1 = new cvm::atom_group(std::vector<cvm::atom>(1, a1));
  group2 = new cvm::atom_group(std::vector<cvm::atom>(1, a2));
@ -250,14 +247,13 @@ colvar::dihedral::dihedral(std::string const &conf)
  provide(f_cvc_Jacobian);
  provide(f_cvc_com_based);

-  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
-    cvm::log("Computing total force on group 1 only");
-  }
  group1 = parse_group(conf, "group1");
  group2 = parse_group(conf, "group2");
  group3 = parse_group(conf, "group3");
  group4 = parse_group(conf, "group4");

+  init_total_force_params(conf);
+
  x.type(colvarvalue::type_scalar);
 }

@ -422,7 +418,7 @@ void colvar::dihedral::calc_force_invgrads()
  cvm::real const fact4 = d34 * std::sqrt(1.0 - dot4 * dot4);

  group1->read_total_forces();
-  if ( b_1site_force ) {
+  if (is_enabled(f_cvc_one_site_total_force)) {
    // This is only measuring the force on group 1
    ft.real_value = PI/180.0 * fact1 * (cross1 * group1->total_force());
  } else {
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@ -338,3 +338,151 @@ void colvar::selfcoordnum::apply_force(colvarvalue const &force)
  }
 }

+
+// groupcoordnum member functions
+colvar::groupcoordnum::groupcoordnum(std::string const &conf)
+  : distance(conf), b_anisotropic(false)
+{
+  function_type = "groupcoordnum";
+  x.type(colvarvalue::type_scalar);
+
+  // group1 and group2 are already initialized by distance()
+  if (group1->b_dummy || group2->b_dummy)
+    cvm::fatal_error("Error: neither group can be a dummy atom\n");
+
+  bool const b_scale = get_keyval(conf, "cutoff", r0,
+                                  cvm::real(4.0 * cvm::unit_angstrom()));
+
+  if (get_keyval(conf, "cutoff3", r0_vec,
+                 cvm::rvector(4.0, 4.0, 4.0), parse_silent)) {
+
+    if (b_scale)
+      cvm::fatal_error("Error: cannot specify \"scale\" and "
+                       "\"scale3\" at the same time.\n");
+    b_anisotropic = true;
+    // remove meaningless negative signs
+    if (r0_vec.x < 0.0) r0_vec.x *= -1.0;
+    if (r0_vec.y < 0.0) r0_vec.y *= -1.0;
+    if (r0_vec.z < 0.0) r0_vec.z *= -1.0;
+  }
+
+  get_keyval(conf, "expNumer", en, int(6) );
+  get_keyval(conf, "expDenom", ed, int(12));
+
+  if ( (en%2) || (ed%2) ) {
+    cvm::fatal_error("Error: odd exponents provided, can only use even ones.\n");
+  }
+
+}
+
+
+colvar::groupcoordnum::groupcoordnum()
+  : b_anisotropic(false)
+{
+  function_type = "groupcoordnum";
+  x.type(colvarvalue::type_scalar);
+}
+
+
+template<bool calculate_gradients>
+cvm::real colvar::groupcoordnum::switching_function(cvm::real const &r0,
+                                                    int const &en,
+                                                    int const &ed,
+                                                    cvm::atom &A1,
+                                                    cvm::atom &A2)
+{
+  cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos);
+  cvm::real const l2 = diff.norm2()/(r0*r0);
+
+  // Assume en and ed are even integers, and avoid sqrt in the following
+  int const en2 = en/2;
+  int const ed2 = ed/2;
+
+  cvm::real const xn = std::pow(l2, en2);
+  cvm::real const xd = std::pow(l2, ed2);
+  cvm::real const func = (1.0-xn)/(1.0-xd);
+
+  if (calculate_gradients) {
+    cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0);
+    cvm::rvector const dl2dx = (2.0/(r0*r0))*diff;
+    A1.grad += (-1.0)*dFdl2*dl2dx;
+    A2.grad +=        dFdl2*dl2dx;
+  }
+
+  return func;
+}
+
+
+#if 0  // AMG: I don't think there's any reason to support anisotropic,
+       //      and I don't have those flags below in calc_value, but
+       //      if I need them, I'll also need to uncomment this method
+template<bool calculate_gradients>
+cvm::real colvar::groupcoordnum::switching_function(cvm::rvector const &r0_vec,
+                                                    int const &en,
+                                                    int const &ed,
+                                                    cvm::atom &A1,
+                                                    cvm::atom &A2)
+{
+  cvm::rvector const diff = cvm::position_distance(A1.pos, A2.pos);
+  cvm::rvector const scal_diff(diff.x/r0_vec.x, diff.y/r0_vec.y, diff.z/r0_vec.z);
+  cvm::real const l2 = scal_diff.norm2();
+
+  // Assume en and ed are even integers, and avoid sqrt in the following
+  int const en2 = en/2;
+  int const ed2 = ed/2;
+
+  cvm::real const xn = std::pow(l2, en2);
+  cvm::real const xd = std::pow(l2, ed2);
+  cvm::real const func = (1.0-xn)/(1.0-xd);
+
+  if (calculate_gradients) {
+    cvm::real const dFdl2 = (1.0/(1.0-xd))*(en2*(xn/l2) - func*ed2*(xd/l2))*(-1.0);
+    cvm::rvector const dl2dx((2.0/(r0_vec.x*r0_vec.x))*diff.x,
+                             (2.0/(r0_vec.y*r0_vec.y))*diff.y,
+                             (2.0/(r0_vec.z*r0_vec.z))*diff.z);
+    A1.grad += (-1.0)*dFdl2*dl2dx;
+    A2.grad +=        dFdl2*dl2dx;
+  }
+  return func;
+}
+#endif
+
+
+
+void colvar::groupcoordnum::calc_value()
+{
+
+  // create fake atoms to hold the com coordinates
+  cvm::atom group1_com_atom;
+  cvm::atom group2_com_atom;
+  group1_com_atom.pos = group1->center_of_mass();
+  group2_com_atom.pos = group2->center_of_mass();
+
+  x.real_value = coordnum::switching_function<false>(r0, en, ed,
+                                                     group1_com_atom, group2_com_atom);
+
+}
+
+
+void colvar::groupcoordnum::calc_gradients()
+{
+  cvm::atom group1_com_atom;
+  cvm::atom group2_com_atom;
+  group1_com_atom.pos = group1->center_of_mass();
+  group2_com_atom.pos = group2->center_of_mass();
+
+  coordnum::switching_function<true>(r0, en, ed, group1_com_atom, group2_com_atom);
+  group1->set_weighted_gradient(group1_com_atom.grad);
+  group2->set_weighted_gradient(group2_com_atom.grad);
+
+}
+
+
+void colvar::groupcoordnum::apply_force(colvarvalue const &force)
+{
+  if (!group1->noforce)
+    group1->apply_colvar_force(force.real_value);
+
+  if (!group2->noforce)
+    group2->apply_colvar_force(force.real_value);
+}
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@ -18,14 +18,14 @@ colvar::distance::distance(std::string const &conf)
  provide(f_cvc_Jacobian);
  provide(f_cvc_com_based);

+  group1 = parse_group(conf, "group1");
+  group2 = parse_group(conf, "group2");
+
  if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
    cvm::log("Computing distance using absolute positions (not minimal-image)");
  }
-  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
-    cvm::log("Computing total force on group 1 only");
-  }
-  group1 = parse_group(conf, "group1");
-  group2 = parse_group(conf, "group2");
+
+  init_total_force_params(conf);

  x.type(colvarvalue::type_scalar);
 }
@ -38,7 +38,6 @@ colvar::distance::distance()
  provide(f_cvc_inv_gradient);
  provide(f_cvc_Jacobian);
  provide(f_cvc_com_based);
-  b_1site_force = false;
  b_no_PBC = false;
  x.type(colvarvalue::type_scalar);
 }
@ -67,7 +66,7 @@ void colvar::distance::calc_gradients()
 void colvar::distance::calc_force_invgrads()
 {
  group1->read_total_forces();
-  if ( b_1site_force ) {
+  if (is_enabled(f_cvc_one_site_total_force)) {
    ft.real_value = -1.0 * (group1->total_force() * dist_v.unit());
  } else {
    group2->read_total_forces();
@ -97,6 +96,7 @@ colvar::distance_vec::distance_vec(std::string const &conf)
  : distance(conf)
 {
  function_type = "distance_vec";
+  provide(f_cvc_com_based);
  x.type(colvarvalue::type_3vector);
 }

@ -105,6 +105,7 @@ colvar::distance_vec::distance_vec()
  : distance()
 {
  function_type = "distance_vec";
+  provide(f_cvc_com_based);
  x.type(colvarvalue::type_3vector);
 }

@ -185,9 +186,9 @@ colvar::distance_z::distance_z(std::string const &conf)
  if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
    cvm::log("Computing distance using absolute positions (not minimal-image)");
  }
-  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
-    cvm::log("Computing total force on group \"main\" only");
-  }
+
+  init_total_force_params(conf);
+
 }

 colvar::distance_z::distance_z()
@ -251,7 +252,7 @@ void colvar::distance_z::calc_force_invgrads()
 {
  main->read_total_forces();

-  if (fixed_axis && !b_1site_force) {
+  if (fixed_axis && !is_enabled(f_cvc_one_site_total_force)) {
    ref1->read_total_forces();
    ft.real_value = 0.5 * ((main->total_force() - ref1->total_force()) * axis);
  } else {
@ -351,7 +352,7 @@ void colvar::distance_xy::calc_force_invgrads()
 {
  main->read_total_forces();

-  if (fixed_axis && !b_1site_force) {
+  if (fixed_axis && !is_enabled(f_cvc_one_site_total_force)) {
    ref1->read_total_forces();
    ft.real_value = 0.5 / x.real_value * ((main->total_force() - ref1->total_force()) * dist_v_ortho);
  } else {
@ -382,6 +383,7 @@ colvar::distance_dir::distance_dir(std::string const &conf)
  : distance(conf)
 {
  function_type = "distance_dir";
+  provide(f_cvc_com_based);
  x.type(colvarvalue::type_unit3vector);
 }

@ -390,6 +392,7 @@ colvar::distance_dir::distance_dir()
  : distance()
 {
  function_type = "distance_dir";
+  provide(f_cvc_com_based);
  x.type(colvarvalue::type_unit3vector);
 }

@ -461,7 +464,6 @@ colvar::distance_inv::distance_inv()
 {
  function_type = "distance_inv";
  exponent = 6;
-  b_1site_force = false;
  x.type(colvarvalue::type_scalar);
 }

--- a/lib/colvars/colvardeps.cpp
+++ b/lib/colvars/colvardeps.cpp
@ -293,6 +293,9 @@ void colvardeps::init_cv_requires() {
    f_description(f_cv_output_total_force, "output total force");
    f_req_self(f_cv_output_total_force, f_cv_total_force);

+    f_description(f_cv_subtract_applied_force, "subtract applied force from total force");
+    f_req_self(f_cv_subtract_applied_force, f_cv_total_force);
+
    f_description(f_cv_lower_boundary, "lower boundary");
    f_req_self(f_cv_lower_boundary, f_cv_scalar);

@ -376,6 +379,11 @@ void colvardeps::init_cvc_requires() {

    f_description(f_cvc_com_based, "depends on group centers of mass");

+    // Compute total force on first site only to avoid unwanted
+    // coupling to other colvars (see e.g. Ciccotti et al., 2005)
+    f_description(f_cvc_one_site_total_force, "compute total collective force only from one group center");
+    f_req_self(f_cvc_one_site_total_force, f_cvc_com_based);
+
    f_description(f_cvc_scalable, "scalable calculation");
    f_req_self(f_cvc_scalable, f_cvc_scalable_com);

--- a/lib/colvars/colvardeps.h
+++ b/lib/colvars/colvardeps.h
@ -176,6 +176,8 @@ public:
    f_cv_total_force,
    /// \brief Calculate total force from atomic forces
    f_cv_total_force_calc,
+    /// \brief Subtract the applied force from the total force
+    f_cv_subtract_applied_force,
    /// \brief Estimate Jacobian derivative
    f_cv_Jacobian,
    /// \brief Do not report the Jacobian force as part of the total force
@ -236,6 +238,7 @@ public:
    /// \brief If enabled, calc_gradients() will call debug_gradients() for every group needed
    f_cvc_debug_gradient,
    f_cvc_Jacobian,
+    f_cvc_one_site_total_force,
    f_cvc_com_based,
    f_cvc_scalable,
    f_cvc_scalable_com,
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@ -382,8 +382,8 @@ public:
  inline int current_bin_scalar(int const i, int const iv) const
  {
    return value_to_bin_scalar(actual_value[i] ?
-        cv[i]->actual_value().vector1d_value[iv] :
-        cv[i]->value().vector1d_value[iv], i);
+                               cv[i]->actual_value().vector1d_value[iv] :
+                               cv[i]->value().vector1d_value[iv], i);
  }

  /// \brief Use the lower boundary and the width to report which bin
@ -395,8 +395,8 @@ public:

  /// \brief Same as the standard version, but uses another grid definition
  inline int value_to_bin_scalar(colvarvalue const &value,
-                                  colvarvalue const &new_offset,
-                                  cvm::real   const &new_width) const
+                                 colvarvalue const &new_offset,
+                                 cvm::real   const &new_width) const
  {
    return (int) std::floor( (value.real_value - new_offset.real_value) / new_width );
  }
@ -410,22 +410,22 @@ public:

  /// \brief Same as the standard version, but uses different parameters
  inline colvarvalue bin_to_value_scalar(int const &i_bin,
-                                          colvarvalue const &new_offset,
-                                          cvm::real const &new_width) const
+                                         colvarvalue const &new_offset,
+                                         cvm::real const &new_width) const
  {
    return new_offset.real_value + new_width * (0.5 + i_bin);
  }

  /// Set the value at the point with index ix
  inline void set_value(std::vector<int> const &ix,
-                         T const &t,
-                         size_t const &imult = 0)
+                        T const &t,
+                        size_t const &imult = 0)
  {
    data[this->address(ix)+imult] = t;
    has_data = true;
  }

- /// \brief Get the change from this to other_grid
+  /// \brief Get the change from this to other_grid
  /// and store the result in this.
  /// this_grid := other_grid - this_grid
  /// Grids must have the same dimensions.
@ -434,13 +434,13 @@ public:

    if (other_grid.multiplicity() != this->multiplicity()) {
      cvm::error("Error: trying to subtract two grids with "
-                        "different multiplicity.\n");
+                 "different multiplicity.\n");
      return;
    }

    if (other_grid.data.size() != this->data.size()) {
      cvm::error("Error: trying to subtract two grids with "
-                        "different size.\n");
+                 "different size.\n");
      return;
    }

@ -457,13 +457,13 @@ public:
  {
    if (other_grid.multiplicity() != this->multiplicity()) {
      cvm::error("Error: trying to copy two grids with "
-                        "different multiplicity.\n");
+                 "different multiplicity.\n");
      return;
    }

    if (other_grid.data.size() != this->data.size()) {
      cvm::error("Error: trying to copy two grids with "
-                        "different size.\n");
+                 "different size.\n");
      return;
    }

@ -493,7 +493,7 @@ public:
  /// \brief Get the binned value indexed by ix, or the first of them
  /// if the multiplicity is larger than 1
  inline T const & value(std::vector<int> const &ix,
-                          size_t const &imult = 0) const
+                         size_t const &imult = 0) const
  {
    return data[this->address(ix) + imult];
  }
@ -541,7 +541,7 @@ public:
  /// boundaries; a negative number is returned if the given point is
  /// off-grid
  inline cvm::real bin_distance_from_boundaries(std::vector<colvarvalue> const &values,
-                                                 bool skip_hard_boundaries = false)
+                                                bool skip_hard_boundaries = false)
  {
    cvm::real minimum = 1.0E+16;
    for (size_t i = 0; i < nd; i++) {
@ -574,7 +574,7 @@ public:
  {
    if (other_grid.multiplicity() != this->multiplicity()) {
      cvm::error("Error: trying to merge two grids with values of "
-                        "different multiplicity.\n");
+                 "different multiplicity.\n");
      return;
    }

@ -593,8 +593,8 @@ public:
      for (size_t i = 0; i < nd; i++) {
        oix[i] =
          value_to_bin_scalar(bin_to_value_scalar(ix[i], gb[i], gw[i]),
-                               ogb[i],
-                               ogw[i]);
+                              ogb[i],
+                              ogw[i]);
      }

      if (! other_grid.index_ok(oix)) {
@ -614,11 +614,11 @@ public:
  /// \brief Add data from another grid of the same type, AND
  /// identical definition (boundaries, widths)
  void add_grid(colvar_grid<T> const &other_grid,
-                 cvm::real scale_factor = 1.0)
+                cvm::real scale_factor = 1.0)
  {
    if (other_grid.multiplicity() != this->multiplicity()) {
      cvm::error("Error: trying to sum togetehr two grids with values of "
-                        "different multiplicity.\n");
+                 "different multiplicity.\n");
      return;
    }
    if (scale_factor != 1.0)
@ -636,7 +636,7 @@ public:
  /// \brief Return the value suitable for output purposes (so that it
  /// may be rescaled or manipulated without changing it permanently)
  virtual inline T value_output(std::vector<int> const &ix,
-                                 size_t const &imult = 0)
+                                size_t const &imult = 0)
  {
    return value(ix, imult);
  }
@ -645,9 +645,9 @@ public:
  /// into the internal representation (the two may be different,
  /// e.g. when using colvar_grid_count)
  virtual inline void value_input(std::vector<int> const &ix,
-                                   T const &t,
-                                   size_t const &imult = 0,
-                                   bool add = false)
+                                  T const &t,
+                                  size_t const &imult = 0,
+                                  bool add = false)
  {
    if ( add )
      data[address(ix) + imult] += t;
@ -737,7 +737,8 @@ public:
  }

  /// Read a grid definition from a config string
-  int parse_params(std::string const &conf)
+  int parse_params(std::string const &conf,
+                   colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal)
  {
    if (cvm::debug()) cvm::log("Reading grid configuration from string.\n");

@ -746,30 +747,33 @@ public:

    {
      size_t nd_in = 0;
+      // this is only used in state files
      colvarparse::get_keyval(conf, "n_colvars", nd_in, nd, colvarparse::parse_silent);
      if (nd_in != nd) {
        cvm::error("Error: trying to read data for a grid "
-                    "that contains a different number of colvars ("+
-                    cvm::to_str(nd_in)+") than the grid defined "
-                    "in the configuration file("+cvm::to_str(nd)+
-                    ").\n");
+                   "that contains a different number of colvars ("+
+                   cvm::to_str(nd_in)+") than the grid defined "
+                   "in the configuration file("+cvm::to_str(nd)+
+                   ").\n");
        return COLVARS_ERROR;
      }
    }

+    // underscore keywords are used in state file
    colvarparse::get_keyval(conf, "lower_boundaries",
-                             lower_boundaries, lower_boundaries, colvarparse::parse_silent);
+                            lower_boundaries, lower_boundaries, colvarparse::parse_silent);
    colvarparse::get_keyval(conf, "upper_boundaries",
-                             upper_boundaries, upper_boundaries, colvarparse::parse_silent);
+                            upper_boundaries, upper_boundaries, colvarparse::parse_silent);

-    // support also camel case
+    // camel case keywords are used in config file
    colvarparse::get_keyval(conf, "lowerBoundaries",
-                             lower_boundaries, lower_boundaries, colvarparse::parse_silent);
+                            lower_boundaries, lower_boundaries, parse_mode);
    colvarparse::get_keyval(conf, "upperBoundaries",
-                             upper_boundaries, upper_boundaries, colvarparse::parse_silent);
+                            upper_boundaries, upper_boundaries, parse_mode);

-    colvarparse::get_keyval(conf, "widths", widths, widths, colvarparse::parse_silent);
+    colvarparse::get_keyval(conf, "widths", widths, widths, parse_mode);

+    // only used in state file
    colvarparse::get_keyval(conf, "sizes", nx, nx, colvarparse::parse_silent);

    if (nd < lower_boundaries.size()) nd = lower_boundaries.size();
@ -808,13 +812,13 @@ public:
  {
    for (size_t i = 0; i < nd; i++) {
      if ( (std::sqrt(cv[i]->dist2(cv[i]->lower_boundary,
-                                     lower_boundaries[i])) > 1.0E-10) ||
+                                   lower_boundaries[i])) > 1.0E-10) ||
           (std::sqrt(cv[i]->dist2(cv[i]->upper_boundary,
-                                     upper_boundaries[i])) > 1.0E-10) ||
+                                   upper_boundaries[i])) > 1.0E-10) ||
           (std::sqrt(cv[i]->dist2(cv[i]->width,
-                                     widths[i])) > 1.0E-10) ) {
+                                   widths[i])) > 1.0E-10) ) {
        cvm::error("Error: restart information for a grid is "
-                    "inconsistent with that of its colvars.\n");
+                   "inconsistent with that of its colvars.\n");
        return;
      }
    }
@ -830,19 +834,19 @@ public:
      // matter: boundaries should be EXACTLY the same (otherwise,
      // map_grid() should be used)
      if ( (std::fabs(other_grid.lower_boundaries[i] -
-                       lower_boundaries[i]) > 1.0E-10) ||
+                      lower_boundaries[i]) > 1.0E-10) ||
           (std::fabs(other_grid.upper_boundaries[i] -
-                       upper_boundaries[i]) > 1.0E-10) ||
+                      upper_boundaries[i]) > 1.0E-10) ||
           (std::fabs(other_grid.widths[i] -
-                       widths[i]) > 1.0E-10) ||
+                      widths[i]) > 1.0E-10) ||
           (data.size() != other_grid.data.size()) ) {
-      cvm::error("Error: inconsistency between "
-                  "two grids that are supposed to be equal, "
-                  "aside from the data stored.\n");
-      return;
+        cvm::error("Error: inconsistency between "
+                   "two grids that are supposed to be equal, "
+                   "aside from the data stored.\n");
+        return;
+      }
    }
  }
-}


  /// \brief Read grid entry in restart file
@ -853,7 +857,7 @@ public:
    if ((is >> key) && (key == std::string("grid_parameters"))) {
      is.seekg(start_pos, std::ios::beg);
      is >> colvarparse::read_block("grid_parameters", conf);
-      parse_params(conf);
+      parse_params(conf, colvarparse::parse_silent);
    } else {
      cvm::log("Grid parameters are missing in the restart file, using those from the configuration.\n");
      is.seekg(start_pos, std::ios::beg);
@ -871,11 +875,11 @@ public:
  }


-/// \brief Write the grid data without labels, as they are
-/// represented in memory
-/// \param buf_size Number of values per line
+  /// \brief Write the grid data without labels, as they are
+  /// represented in memory
+  /// \param buf_size Number of values per line
  std::ostream & write_raw(std::ostream &os,
-                            size_t const buf_size = 3)
+                           size_t const buf_size = 3)
  {
    std::streamsize const w = os.width();
    std::streamsize const p = os.precision();
@ -935,10 +939,10 @@ public:
    os << std::setw(2) << "# " << nd << "\n";
    for (size_t i = 0; i < nd; i++) {
      os << "# "
-        << std::setw(10) << lower_boundaries[i]
-        << std::setw(10) << widths[i]
-        << std::setw(10) << nx[i] << "  "
-        << periodic[i] << "\n";
+         << std::setw(10) << lower_boundaries[i]
+         << std::setw(10) << widths[i]
+         << std::setw(10) << nx[i] << "  "
+         << periodic[i] << "\n";
    }


@ -951,14 +955,14 @@ public:

      for (size_t i = 0; i < nd; i++) {
        os << " "
-          << std::setw(w) << std::setprecision(p)
-          << bin_to_value_scalar(ix[i], i);
+           << std::setw(w) << std::setprecision(p)
+           << bin_to_value_scalar(ix[i], i);
      }
      os << " ";
      for (size_t imult = 0; imult < mult; imult++) {
        os << " "
-          << std::setw(w) << std::setprecision(p)
-          << value_output(ix, imult);
+           << std::setw(w) << std::setprecision(p)
+           << value_output(ix, imult);
      }
      os << "\n";
    }
@ -986,7 +990,7 @@ public:

    if ( !(is >> hash) || (hash != "#") ) {
      cvm::error("Error reading grid at position "+
-                  cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
+                 cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
      return is;
    }

@ -1008,7 +1012,7 @@ public:
    for (size_t i = 0; i < nd; i++ ) {
      if ( !(is >> hash) || (hash != "#") ) {
        cvm::error("Error reading grid at position "+
-                    cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
+                   cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
        return is;
      }

@ -1016,10 +1020,10 @@ public:


      if ( (std::fabs(lower - lower_boundaries[i].real_value) > 1.0e-10) ||
-          (std::fabs(width - widths[i] ) > 1.0e-10) ||
-          (nx_read[i] != nx[i]) ) {
+           (std::fabs(width - widths[i] ) > 1.0e-10) ||
+           (nx_read[i] != nx[i]) ) {
        cvm::log("Warning: reading from different grid definition (colvar "
-                  + cvm::to_str(i+1) + "); remapping data on new grid.\n");
+                 + cvm::to_str(i+1) + "); remapping data on new grid.\n");
        remap = true;
      }
    }
@ -1063,7 +1067,6 @@ public:

  /// \brief Write the grid data without labels, as they are
  /// represented in memory
-  /// \param buf_size Number of values per line
  std::ostream & write_opendx(std::ostream &os)
  {
    // write the header
@ -1122,11 +1125,11 @@ public:

  /// Constructor
  colvar_grid_count(std::vector<int> const &nx_i,
-                     size_t const           &def_count = 0);
+                    size_t const           &def_count = 0);

  /// Constructor from a vector of colvars
  colvar_grid_count(std::vector<colvar *>  &colvars,
-                     size_t const           &def_count = 0);
+                    size_t const           &def_count = 0);

  /// Increment the counter at given position
  inline void incr_count(std::vector<int> const &ix)
@ -1136,7 +1139,7 @@ public:

  /// \brief Get the binned count indexed by ix from the newly read data
  inline size_t const & new_count(std::vector<int> const &ix,
-                                   size_t const &imult = 0)
+                                  size_t const &imult = 0)
  {
    return new_data[address(ix) + imult];
  }
@ -1145,9 +1148,9 @@ public:
  /// into the internal representation (it may have been rescaled or
  /// manipulated)
  virtual inline void value_input(std::vector<int> const &ix,
-                                   size_t const &t,
-                                   size_t const &imult = 0,
-                                   bool add = false)
+                                  size_t const &t,
+                                  size_t const &imult = 0,
+                                  bool add = false)
  {
    if (add) {
      data[address(ix)] += t;
@ -1164,7 +1167,7 @@ public:
  /// \brief Return the log-gradient from finite differences
  /// on the *same* grid for dimension n
  inline const cvm::real log_gradient_finite_diff( const std::vector<int> &ix0,
-    int n = 0)
+                                                   int n = 0)
  {
    cvm::real A0, A1;
    std::vector<int> ix;
@ -1377,7 +1380,7 @@ public:
  /// \brief Return the value of the function at ix divided by its
  /// number of samples (if the count grid is defined)
  virtual inline cvm::real value_output(std::vector<int> const &ix,
-                                         size_t const &imult = 0)
+                                        size_t const &imult = 0)
  {
    if (samples)
      return (samples->value(ix) > 0) ?
@ -1391,9 +1394,9 @@ public:
  /// into the internal representation (it may have been rescaled or
  /// manipulated)
  virtual inline void value_input(std::vector<int> const &ix,
-                                   cvm::real const &new_value,
-                                   size_t const &imult = 0,
-                                   bool add = false)
+                                  cvm::real const &new_value,
+                                  size_t const &imult = 0,
+                                  bool add = false)
  {
    if (add) {
      if (samples)
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@ -293,6 +293,9 @@ int colvarmodule::parse_biases(std::string const &conf)
  /// initialize histograms
  parse_biases_type<colvarbias_histogram>(conf, "histogram", n_histo_biases);

+  /// initialize histogram restraints
+  parse_biases_type<colvarbias_restraint_histogram>(conf, "histogramRestraint", n_rest_biases);
+
  /// initialize linear restraints
  parse_biases_type<colvarbias_restraint_linear>(conf, "linear", n_rest_biases);

--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@ -4,7 +4,7 @@
 #define COLVARMODULE_H

 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2016-09-14"
+#define COLVARS_VERSION "2016-09-30"
 #endif

 #ifndef COLVARS_DEBUG
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@ -243,11 +243,17 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
  }

  if (subcmd == "getappliedforce") {
-    result = (cv->bias_force()).to_simple_string();
+    result = (cv->applied_force()).to_simple_string();
    return COLVARS_OK;
  }

  if (subcmd == "getsystemforce") {
+    // TODO warning here
+    result = (cv->total_force()).to_simple_string();
+    return COLVARS_OK;
+  }
+
+  if (subcmd == "gettotalforce") {
    result = (cv->total_force()).to_simple_string();
    return COLVARS_OK;
  }
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@ -57,6 +57,12 @@ public:
    }
  }

+  /// Return a reference to the data
+  inline std::vector<T> &data_array()
+  {
+    return data;
+  }
+
  inline ~vector1d()
  {
    data.clear();
@ -203,6 +209,16 @@ public:
    return std::sqrt(this->norm2());
  }

+  inline cvm::real sum() const
+  {
+    cvm::real result = 0.0;
+    size_t i;
+    for (i = 0; i < this->size(); i++) {
+      result += (*this)[i];
+    }
+    return result;
+  }
+
  /// Slicing
  inline vector1d<T> const slice(size_t const i1, size_t const i2) const
  {
@ -295,11 +311,23 @@ public:
  {
    std::stringstream stream(s);
    size_t i = 0;
-    while ((stream >> (*this)[i]) && (i < this->size())) {
-      i++;
-    }
-    if (i < this->size()) {
-      return COLVARS_ERROR;
+    if (this->size()) {
+      while ((stream >> (*this)[i]) && (i < this->size())) {
+        i++;
+      }
+      if (i < this->size()) {
+        return COLVARS_ERROR;
+      }
+    } else {
+      T input;
+      while (stream >> input) {
+        if ((i % 100) == 0) {
+          data.reserve(data.size()+100);
+        }
+        data.resize(data.size()+1);
+        data[i] = input;
+        i++;
+      }
    }
    return COLVARS_OK;
  }
@ -434,6 +462,12 @@ public:
    this->clear();
  }

+  /// Return a reference to the data
+  inline std::vector<T> &data_array()
+  {
+    return data;
+  }
+
  inline row & operator [] (size_t const i)
  {
    return rows[i];
--- a/lib/kokkos/config/configure_compton_cpu.sh
+++ b/lib/kokkos/config/configure_compton_cpu.sh
--- a/lib/kokkos/config/configure_compton_mic.sh
+++ b/lib/kokkos/config/configure_compton_mic.sh
--- a/lib/kokkos/config/configure_kokkos.sh
+++ b/lib/kokkos/config/configure_kokkos.sh
--- a/lib/kokkos/config/configure_kokkos_nvidia.sh
+++ b/lib/kokkos/config/configure_kokkos_nvidia.sh
--- a/lib/kokkos/config/configure_shannon.sh
+++ b/lib/kokkos/config/configure_shannon.sh
--- a/Show More
+++ b/Show More