Merge branch 'develop' into next_release

cmake/Modules/Packages/ML-IAP.cmake

@@ -10,6 +10,14 @@ endif()
 
 option(MLIAP_ENABLE_PYTHON "Build ML-IAP package with Python support" ${MLIAP_ENABLE_PYTHON_DEFAULT})
 
+# if ML-PACE package *and* MLIAP with Python is enabled is included we may also include ML-PACE support in ML-IAP
+set(MLIAP_ENABLE_ACE_DEFAULT OFF)
+if(PKG_ML-PACE)
+  set(MLIAP_ENABLE_ACE_DEFAULT ON)
+endif()
+
+option(MLIAP_ENABLE_ACE "Build ML-IAP package with ACE support" ${MLIAP_ENABLE_ACE_DEFAULT})
+
 if(MLIAP_ENABLE_PYTHON)
   find_package(Cythonize REQUIRED)
   find_package(Python COMPONENTS NumPy REQUIRED)
@@ -36,3 +44,10 @@ if(MLIAP_ENABLE_PYTHON)
   target_compile_definitions(lammps PRIVATE -DMLIAP_PYTHON)
   target_include_directories(lammps PRIVATE ${MLIAP_BINARY_DIR})
 endif()
+
+if(MLIAP_ENABLE_ACE)
+  if(NOT PKG_ML-PACE)
+    message(FATAL_ERROR "Must enable ML-PACE package for including ACE support in ML-IAP")
+  endif()
+  target_compile_definitions(lammps PRIVATE -DMLIAP_ACE)
+endif()

doc/src/Errors_messages.rst

@@ -7883,12 +7883,6 @@ keyword to allow for additional bonds to be formed
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
 
-*Triclinic box skew is too large*
-   The displacement in a skewed direction must be less than half the box
-   length in that dimension.  E.g. the xy tilt must be between -half and
-   +half of the x box length.  This constraint can be relaxed by using
-   the box tilt command.
-
 *Tried to convert a double to int, but input_double > INT_MAX*
    Self-explanatory.
 

doc/src/Errors_warnings.rst

@@ -752,13 +752,6 @@ This will most likely cause errors in kinetic fluctuations.
    More than the maximum # of neighbors was found multiple times.  This
    was unexpected.
 
-*Triclinic box skew is large*
-   The displacement in a skewed direction is normally required to be less
-   than half the box length in that dimension.  E.g. the xy tilt must be
-   between -half and +half of the x box length.  You have relaxed the
-   constraint using the box tilt command, but the warning means that a
-   LAMMPS simulation may be inefficient as a result.
-
 *Use special bonds = 0,1,1 with bond style fene*
    Most FENE models need this setting for the special_bonds command.
 

doc/src/Howto_2d.rst

@@ -1,42 +1,112 @@
-2d simulations
+================
-==============
+ 2d simulations
+================
 
-Use the :doc:`dimension <dimension>` command to specify a 2d simulation.
+You must use the :doc:`dimension <dimension>` command to specify a 2d
+simulation.  The default is 3d.
 
-Make the simulation box periodic in z via the :doc:`boundary <boundary>`
+A 2d simulation box must be periodic in z as set by the :doc:`boundary
-command.  This is the default.
+<boundary>` command.  This is the default.
 
-If using the :doc:`create_box <create_box>` command to define a
+Simulation boxes in LAMMPS can be either orthogonal or triclinic in
-simulation box, set the z dimensions narrow, but finite, so that the
+shape.  Orthogonal boxes in 2d are a rectangle with 4 edges that are
-:doc:`create_atoms <create_atoms>` command will fill the 3d simulation
+each perpendicular to either the x or y coordinate axes.  Triclinic
-box with a single z plane of atoms - e.g.
+boxes in 2d are a parallelogram with opposite pairs of faces parallel
+to each other.  LAMMPS supports two forms of triclinic boxes,
+restricted and general, which for 2d differ in how the box is oriented
+with respect to the xy coordinate axes.  See the :doc:`Howto triclinic
+<Howto_triclinic>` for a detailed description of all 3 kinds of
+simulation boxes.
+
+Here are examples of using the :doc:`create_box <create_box>` command
+to define the simulation box for a 2d system.
 
 .. code-block:: LAMMPS
 
-   create_box 1 -10 10 -10 10 -0.25 0.25
+   # 2d orthogonal box using a block-style region
+   region mybox block -10 10 0 10 -0.5 0.5
+   create_box 1 mybox
 
-If using the :doc:`read_data <read_data>` command to read in a file of
+   # 2d restricted triclinic box using a prism-style region with only xy tilt
-atom coordinates, set the "zlo zhi" values to be finite but narrow,
+   region mybox prism 0 10 0 10 -0.5 0.5 2.0 0.0 0.0
-similar to the create_box command settings just described.  For each
+   create_box 1 mybox
-atom in the file, assign a z coordinate so it falls inside the
-z-boundaries of the box - e.g. 0.0.
 
-Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last
+   # 2d general triclinic box using a primitive cell for a 2d hex lattice
-defined fix to ensure that the z-components of velocities and forces
+   lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
-are zeroed out every timestep.  The reason to make it the last fix is
+                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
-so that any forces induced by other fixes will be zeroed out.
+   create_box    1 NULL 0 5 0 5 -0.5 0.5
 
-Many of the example input scripts included in the LAMMPS distribution
+Note that for 2d orthogonal or restricted triclinic boxes, the box has
+a 3rd dimension which must straddle z = 0.0 in the z dimension.
+Typically the width of box in the z dimension should be narrow,
+e.g. -0.5 to 0.5, but that is not required.  For a 2d general
+triclinic box, the *a3* vector defined by the :doc:`lattice <lattice>`
+command must be (0.0,0.0,1.0), which is its default value.  Also the
+*clo* and *chi* arguments of the :doc:`create_box <create_box>`
+command must be -0.5 and 0.5.
+
+Here are examples of using the :doc:`read_data <read_data>` command
+to define the simulation box for a 2d system via keywords in the
+header section of the data file.  These are the same boxes as the examples
+for the :doc:`create_box <create_box>` command
+
+.. code-block:: LAMMPS
+
+   # 2d orthogonal box
+   -10 10   xlo xhi
+   0 10     ylo yhi
+   -0.5 0.5 zlo zhi       # this is the default, so no need to specify
+
+   # 2d restricted triclinic box with only xy tilt
+   -10 10   xlo xhi
+   0 10     ylo yhi
+   -0.5 0.5 zlo zhi       # this is the default, so no need to specify
+   2.0 0.0 0.0 xy xz yz
+
+   # 3d general triclinic box using a primitive cell for a 2d hex lattice
+   5 0 0              avec
+   2.5 4.3301270189 0 bvec
+   0 0 1              cvec           # this is the default, so no need to specify
+   0 0 -0.5           abc origin     # this is the default for 2d, so no need to specify
+
+Note that for 2d orthogonal or restricted triclinic boxes, the box has
+a 3rd dimension specified by the *zlo zhi* values, which must straddle
+z = 0.0.  Typically the width of box in the z dimension should be
+narrow, e.g. -0.5 to 0.5, but that is not required.  For a 2d general
+triclinic box, the z component of *avec* and *bvec* must be zero, and
+*cvec* must be (0,0,1), which is the default.  The z component of *abc
+origin* must also be -0.5, which is the default.
+
+If using the :doc:`create_atoms <create_atoms>` command to create
+atoms in the 2d simulation box, all the z coordinates of created atoms
+will be zero.
+
+If using the :doc:`read_data <read_data>` command to read in a data
+file of atom coordinates for a 2d system, the z coordinates of all
+atoms should be zero.  A value within epsilon of zero is also allowed
+in case the data file was generated by another program with finite
+numeric precision, in which case the z coord for the atom will be set
+to zero.
+
+Use the :doc:`fix enforce2d <fix_enforce2d>` command as the last fix
+defined in the input script.  It ensures that the z-components of
+velocities and forces are zeroed out every timestep.  The reason to
+make it the last fix is so that any forces added by other fixes will
+also be zeroed out.
+
+Many of the example input scripts included in the examples directory
 are for 2d models.
 
 .. note::
 
    Some models in LAMMPS treat particles as finite-size spheres, as
-   opposed to point particles.  See the :doc:`atom_style sphere <atom_style>` and :doc:`fix nve/sphere <fix_nve_sphere>`
+   opposed to point particles.  See the :doc:`atom_style sphere
-   commands for details.  By default, for 2d simulations, such particles
+   <atom_style>` and :doc:`fix nve/sphere <fix_nve_sphere>` commands
-   will still be modeled as 3d spheres, not 2d discs (circles), meaning
+   for details.  By default, for 2d simulations, such particles will
+   still be modeled as 3d spheres, not 2d discs (circles), meaning
    their moment of inertia will be that of a sphere.  If you wish to
-   model them as 2d discs, see the :doc:`set density/disc <set>` command
+   model them as 2d discs, see the :doc:`set density/disc <set>`
-   and the *disc* option for the :doc:`fix nve/sphere <fix_nve_sphere>`,
+   command and the *disc* option for the :doc:`fix nve/sphere
-   :doc:`fix nvt/sphere <fix_nvt_sphere>`, :doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix npt/sphere <fix_npt_sphere>`
+   <fix_nve_sphere>`, :doc:`fix nvt/sphere <fix_nvt_sphere>`,
-   commands.
+   :doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix npt/sphere
+   <fix_npt_sphere>` commands.

doc/src/Howto_body.rst

@@ -102,8 +102,19 @@ particles of different styles
 | :doc:`dump image <dump_image>`                 | output body particle attributes as an image         |
 +------------------------------------------------+-----------------------------------------------------+
 
-The pair styles defined for use with specific body styles are listed
+The pair styles currently defined for use with specific body styles
-in the sections below.
+are listed in the sections below.
+
+Note that for all the body styles, if the data file defines a general
+triclinic box, then the orientation of the body particle and its
+corresponding 6 moments of inertia and other orientation-dependent
+values should reflect the fact the body is defined withing a general
+triclinic box with edge vectors **A**,**B**,**C**.  LAMMPS will rotate
+the box to convert it to a restricted triclinic box.  This operation
+will also rotate the orientation of the body particles.  See the
+:doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
+The sections below highlight the orientation-dependent values specific
+to each body style.
 
 ----------
 
@@ -154,12 +165,18 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each sub-particle are specified as its x,y,z
 displacement from the center-of-mass of the body particle.  The
 center-of-mass position of the particle is specified by the x,y,z
 values in the *Atoms* section of the data file, as is the total mass
 of the body particle.
 
+Note that if the data file defines a general triclinic simulation box,
+these sub-particle displacements are orientation-dependent and, as
+mentioned above, should reflect the body particle's orientation within
+the general triclinic box.
+
 The :doc:`pair_style body/nparticle <pair_body_nparticle>` command can be used
 with this body style to compute body/body and body/non-body interactions.
 
@@ -226,6 +243,7 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each vertex are specified as its x,y,z displacement
 from the center-of-mass of the body particle.  The center-of-mass
 position of the particle is specified by the x,y,z values in the
@@ -270,6 +288,11 @@ A disk, whose diameter is 3.0, mass 1.0, is specified as follows:
    0 0 0
    3.0
 
+Note that if the data file defines a general triclinic simulation box,
+these polygon vertex displacements are orientation-dependent and, as
+mentioned above, should reflect the body particle's orientation within
+the general triclinic box.
+
 The :doc:`pair_style body/rounded/polygon <pair_body_rounded_polygon>`
 command can be used with this body style to compute body/body
 interactions.  The :doc:`fix wall/body/polygon <fix_wall_body_polygon>`
@@ -366,6 +389,7 @@ values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the principal axes of the
 rigid body itself.  LAMMPS performs the latter calculation internally.
+
 The coordinates of each vertex are specified as its x,y,z displacement
 from the center-of-mass of the body particle.  The center-of-mass
 position of the particle is specified by the x,y,z values in the
@@ -435,6 +459,11 @@ A sphere whose diameter is 3.0 and mass 1.0, is specified as follows:
 The number of edges and faces for a rod or sphere must be listed,
 but is ignored.
 
+Note that if the data file defines a general triclinic simulation box,
+these polyhedron vertex displacements are orientation-dependent and,
+as mentioned above, should reflect the body particle's orientation
+within the general triclinic box.
+
 The :doc:`pair_style body/rounded/polhedron
 <pair_body_rounded_polyhedron>` command can be used with this body
 style to compute body/body interactions.  The :doc:`fix

doc/src/Howto_triclinic.rst

@@ -2,43 +2,195 @@ Triclinic (non-orthogonal) simulation boxes
 ===========================================
 
 By default, LAMMPS uses an orthogonal simulation box to encompass the
-particles.  The :doc:`boundary <boundary>` command sets the boundary
+particles.  The orthogonal box has its "origin" at (xlo,ylo,zlo) and
-conditions of the box (periodic, non-periodic, etc).  The orthogonal
+extends to (xhi,yhi,zhi).  Conceptually it is defined by 3 edge
-box has its "origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors
+vectors starting from the origin given by **A** = (xhi-xlo,0,0); **B**
-starting from the origin given by **a** = (xhi-xlo,0,0); **b** =
+= (0,yhi-ylo,0); **C** = (0,0,zhi-zlo).  The :doc:`boundary
-(0,yhi-ylo,0); **c** = (0,0,zhi-zlo).  The 6 parameters
+<boundary>` command sets the boundary conditions for the 6 faces of
+the box (periodic, non-periodic, etc).  The 6 parameters
 (xlo,xhi,ylo,yhi,zlo,zhi) are defined at the time the simulation box
-is created, e.g. by the :doc:`create_box <create_box>` or
+is created by one of these commands:
-:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
-commands.  Additionally, LAMMPS defines box size parameters lx,ly,lz
-where lx = xhi-xlo, and similarly in the y and z dimensions.  The 6
-parameters, as well as lx,ly,lz, can be output via the
-:doc:`thermo_style custom <thermo_style>` command.
 
-LAMMPS also allows simulations to be performed in triclinic
+* :doc:`create_box <create_box>`
-(non-orthogonal) simulation boxes shaped as a parallelepiped with
+* :doc:`read_data <read_data>`
-triclinic symmetry.  The parallelepiped has its "origin" at
+* :doc:`read_restart <read_restart>`
-(xlo,ylo,zlo) and is defined by 3 edge vectors starting from the
+* :doc:`read_dump <read_dump>`
-origin given by **a** = (xhi-xlo,0,0); **b** = (xy,yhi-ylo,0); **c** =
-(xz,yz,zhi-zlo).  *xy,xz,yz* can be 0.0 or positive or negative values
-and are called "tilt factors" because they are the amount of
-displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.  In LAMMPS the triclinic
-simulation box edge vectors **a**, **b**, and **c** cannot be arbitrary
-vectors.  As indicated, **a** must lie on the positive x axis.  **b** must
-lie in the xy plane, with strictly positive y component. **c** may have
-any orientation with strictly positive z component.  The requirement
-that **a**, **b**, and **c** have strictly positive x, y, and z components,
-respectively, ensures that **a**, **b**, and **c** form a complete
-right-handed basis.  These restrictions impose no loss of generality,
-since it is possible to rotate/invert any set of 3 crystal basis
-vectors so that they conform to the restrictions.
 
-For example, assume that the 3 vectors **A**,\ **B**,\ **C** are the edge
+Internally, LAMMPS defines box size parameters lx,ly,lz where lx =
-vectors of a general parallelepiped, where there is no restriction on
+xhi-xlo, and similarly in the y and z dimensions.  The 6 parameters, as
-**A**,\ **B**,\ **C** other than they form a complete right-handed basis i.e.
+well as lx,ly,lz, can be output via the :doc:`thermo_style custom
-**A** x **B** . **C** > 0.  The equivalent LAMMPS **a**,\ **b**,\ **c** are a linear
+<thermo_style>` command.  See the :doc:`Howto 2d <Howto_2d>` doc page
-rotation of **A**, **B**, and **C** and can be computed as follows:
+for info on how zlo and zhi are defined for 2d simulations.
+
+----------
+
+Triclinic simulation boxes
+""""""""""""""""""""""""""
+
+LAMMPS also allows simulations to be performed using triclinic
+(non-orthogonal) simulation boxes shaped as a 3d parallelepiped with
+triclinic symmetry.  For 2d simulations a triclinic simulation box is
+effectively a parallelogram; see the :doc:`Howto 2d <Howto_2d>` doc
+page for details.
+
+One use of triclinic simulation boxes is to model solid-state crystals
+with triclinic symmetry.  The :doc:`lattice <lattice>` command can be
+used with non-orthogonal basis vectors to define a lattice that will
+tile a triclinic simulation box via the :doc:`create_atoms
+<create_atoms>` command.
+
+A second use is to run Parrinello-Rahman dynamics via the :doc:`fix
+npt <fix_nh>` command, which will adjust the xy, xz, yz tilt factors
+to compensate for off-diagonal components of the pressure tensor.  The
+analog for an :doc:`energy minimization <minimize>` is the :doc:`fix
+box/relax <fix_box_relax>` command.
+
+A third use is to shear a bulk solid to study the response of the
+material.  The :doc:`fix deform <fix_deform>` command can be used for
+this purpose.  It allows dynamic control of the xy, xz, yz tilt
+factors as a simulation runs.  This is discussed in the :doc:`Howto
+NEMD <Howto_nemd>` doc page on non-equilibrium MD (NEMD) simulations.
+
+Conceptually, a triclinic parallelepiped is defined with an "origin"
+at (xlo,ylo,zhi) and 3 edge vectors **A** = (ax,ay,az), **B** =
+(bx,by,bz), **C** = (cx,cy,cz) which can be arbitrary vectors, so long
+as they are non-zero, distinct, and not co-planar.  In addition, they
+must define a right-handed system, such that (**A** cross **B**)
+points in the direction of **C**.  Note that a left-handed system can
+be converted to a right-handed system by simply swapping the order of
+any pair of the **A**, **B**, **C** vectors.
+
+The 4 commands listed above for defining orthogonal simulation boxes
+have triclinic options which allow for specification of the origin and
+edge vectors **A**, **B**, **C**.  For each command, this can be done
+in one of two ways, for what LAMMPS calls a *general* triclinic box or
+a *restricted* triclinic box.
+
+A *general* triclinic box is specified by an origin (xlo, ylo, zlo)
+and arbitrary edge vectors **A** = (ax,ay,az), **B** = (bx,by,bz), and
+**C** = (cx,cy,cz).  So there are 12 parameters in total.
+
+A *restricted* triclinic box also has an origin (xlo,ylo,zlo), but its
+edge vectors are of the following restricted form: **A** =
+(xhi-xlo,0,0), **B** = (xy,yhi-ylo,0), **C** = (xz,yz,zhi-zlo).  So
+there are 9 parameters in total.  Note that the restricted form
+requires **A** to be along the x-axis, **B** to be in the xy plane
+with a y-component in the +y direction, and **C** to have its
+z-component in the +z direction.  Note that a restricted triclinic box
+is *right-handed* by construction since (**A** cross **B**) points in
+the direction of **C**.
+
+The *xy,xz,yz* values can be zero or positive or negative.  They are
+called "tilt factors" because they are the amount of displacement
+applied to edges of faces of an orthogonal box to change it into a
+restricted triclinic parallelepiped.
+
+.. note::
+
+   Any right-handed general triclinic box (i.e. solid-state crystal
+   basis vectors) can be rotated in 3d around its origin in order to
+   conform to the LAMMPS definition of a restricted triclinic box.
+   See the discussion in the next sub-section about general triclinic
+   simulation boxes in LAMMPS.
+
+Note that the :doc:`thermo_style custom <thermo_style>` command has
+keywords for outputting the various parameters that define the size
+and shape of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
+
+For orthogonal boxes there 6 thermo keywords (xlo,ylo,zlo) and
+(xhi,yhi,zhi).
+
+For restricted triclinic boxes there are 9 thermo keywords for
+(xlo,ylo,zlo), (xhi,yhi,zhi), and the (xy,xz,yz) tilt factors.
+
+For general triclinic boxes there are 12 thermo keywords for
+(xlo,ylo,zhi) and the components of the **A**, **B**, **C** edge
+vectors, namely (avecx,avecy,avecz), (bvecx,bvecy,bvecz), and
+(cvecx,cvecy,cvecz),
+
+The remainder of this doc page explains (a) how LAMMPS operates with
+general triclinic simulation boxes, (b) mathematical transformations
+between general and restricted triclinic boxes which may be useful
+when creating LAMMPS inputs or interpreting outputs for triclinic
+simulations, and (c) how LAMMPS uses tilt factors for restricted
+triclinic simulation boxes.
+
+----------
+
+General triclinic simulation boxes in LAMMPS
+""""""""""""""""""""""""""""""""""""""""""""
+
+LAMMPS allows specification of general triclinic simulation boxes with
+their atoms as a convenience for users who may be converting data from
+solid-state crystallographic representations or from DFT codes for
+input to LAMMPS.  Likewise it allows output of dump files, data files,
+and thermodynamic data (e.g. pressure tensor) in a general triclinic
+format.
+
+However internally, LAMMPS only uses restricted triclinic simulation
+boxes.  This is for parallel efficiency and to formulate partitioning
+of the simulation box across processors, neighbor list building, and
+inter-processor communication of per-atom data with methods similar to
+those used for orthogonal boxes.
+
+This means 4 things which are important to understand:
+
+* Input of a general triclinic system is immediately converted to a
+  restricted triclinic system.
+* If output of per-atom data for a general triclinic system is
+  requested (e.g. for atom coordinates in a dump file),
+  conversion from a restricted to general triclinic system is done at
+  the time of output.
+* The conversion of the simulation box and per-atom data from general
+  triclinic to restricted triclinic (and vice versa) is a 3d rotation
+  operation around an origin, which is the lower left corner of the
+  simulation box.  This means an input data file for a general
+  triclinic system should specify all per-atom quantities consistent
+  with the general triclinic box and its orientation relative to the
+  standard x,y,z coordinate axes.  For example, atom coordinates
+  should be inside the general triclinic simulation box defined by the
+  edge vectors **A**, **B**, **C** and its origin.  Likewise per-atom
+  velocities should be in directions consistent with the general
+  triclinic box orientation.  E.g. a velocity vector which will be in
+  the +x direction once LAMMPS converts from a general to restricted
+  triclinic box, should be specified in the data file in the direction
+  of the **A** edge vector.  See the :doc:`read_data <read_data>` doc
+  page for info on all the per-atom vector quantities to which this
+  rule applies when a data file for a general triclinic box is input.
+* If commands such as :doc:`write_data <write_data>` or :doc:`dump
+  custom <dump>` are used to output general triclinic information, it
+  is effectively the inverse of the operation described in the
+  preceding bullet.
+* Other LAMMPS commands such as :doc:`region <region>` or
+  :doc:`velocity <velocity>` or :doc:`set <set>`, operate on a
+  restricted triclinic system even if a general triclinic system was
+  defined initially.
+
+This is the list of commands which have general triclinic options:
+
+* :doc:`create_box <create_box>` - define a general triclinic box
+* :doc:`create_atoms <create_atoms>` - add atoms to a general triclinic box
+* :doc:`lattice <lattice>` - define a custom lattice consistent with the **A**, **B**, **C** edge vectors of a general triclinic box
+* :doc:`read_data <read_data>` - read a data file for a general triclinic system
+* :doc:`write_data <write_data>` - write a data file for a general triclinic system
+* :doc:`dump atom, dump custom <dump>` - output dump snapshots in general triclinic format
+* :doc:`dump_modify triclinic/general <dump_modify>` - select general triclinic format for dump output
+* :doc:`thermo_style <thermo_style>` - output the pressure tensor in
+  general triclinic format
+* :doc:`thermo_modify triclinic/general <thermo_modify>` - select general triclinic format for thermo output
+* :doc:`read_restart <read_restart>` - read a restart file for a general triclinic system
+* :doc:`write_restart <read_restart>` - write a restart file for a general triclinic system
+
+----------
+
+Transformation from general to restricted triclinic boxes
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Let **A**,\ **B**,\ **C** be the right-handed edge vectors of a
+general triclinic simulation box.  The equivalent LAMMPS **a**,\
+**b**,\ **c** for a restricted triclinic box are a 3d rotation of
+**A**, **B**, and **C** and can be computed as follows:
 
 .. math::
 
@@ -55,23 +207,17 @@ rotation of **A**, **B**, and **C** and can be computed as follows:
   c_y = & \mathbf{C} \cdot \widehat{(\mathbf{A} \times \mathbf{B})} \times \mathbf{\hat{A}} \quad = \quad \frac{\mathbf{B} \cdot \mathbf{C} - b_x c_x}{b_y} \\
   c_z = & |\mathbf{C} \cdot \widehat{(\mathbf{A} \times \mathbf{B})}|\quad = \quad \sqrt{C^2 - {c_x}^2 - {c_y}^2}
 
-where A = \| **A** \| indicates the scalar length of **A**\ . The hat symbol (\^)
+where A = \| **A** \| indicates the scalar length of **A**\ . The hat
-indicates the corresponding unit vector. :math:`\beta` and :math:`\gamma` are angles
+symbol (\^) indicates the corresponding unit vector. :math:`\beta` and
-between the vectors described below. Note that by construction,
+:math:`\gamma` are angles between the **A**, **B**, **C** vectors
-**a**, **b**, and **c** have strictly positive x, y, and z components, respectively.
+as described below.
-If it should happen that
-**A**, **B**, and **C** form a left-handed basis, then the above equations
-are not valid for **c**\ . In this case, it is necessary
-to first apply an inversion. This can be achieved
-by interchanging two basis vectors or by changing the sign of one of them.
 
-For consistency, the same rotation/inversion applied to the basis vectors
+For consistency, the same rotation applied to the triclinic box edge
-must also be applied to atom positions, velocities,
+vectors can also be applied to atom positions, velocities, and other
-and any other vector quantities.
+vector quantities.  This can be conveniently achieved by first
-This can be conveniently achieved by first converting to
+converting to fractional coordinates in the general triclinic
-fractional coordinates in the
+coordinates and then converting to coordinates in the restricted
-old basis and then converting to distance coordinates in the new basis.
+triclinic basis.  The transformation is given by the following equation:
-The transformation is given by the following equation:
 
 .. math::
 
@@ -82,87 +228,24 @@ The transformation is given by the following equation:
       \mathbf{A \times B}
     \end{pmatrix} \cdot \mathbf{X}
 
-where *V* is the volume of the box, **X** is the original vector quantity and
+where *V* is the volume of the box (same in either basis), **X** is
-**x** is the vector in the LAMMPS basis.
+the fractional vector in the general triclinic basis and **x** is the
+resulting vector in the restricted triclinic basis.
 
-There is no requirement that a triclinic box be periodic in any
+----------
-dimension, though it typically should be in at least the second dimension
-of the tilt (y in xy) if you want to enforce a shift in periodic
-boundary conditions across that boundary.  Some commands that work
-with triclinic boxes, e.g. the :doc:`fix deform <fix_deform>` and :doc:`fix npt <fix_nh>` commands, require periodicity or non-shrink-wrap
-boundary conditions in specific dimensions.  See the command doc pages
-for details.
 
-The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
+Crystallographic general triclinic representation of a simulation box
-time the simulation box is created.  This happens in one of 3 ways.
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-If the :doc:`create_box <create_box>` command is used with a region of
-style *prism*, then a triclinic box is setup.  See the
-:doc:`region <region>` command for details.  If the
-:doc:`read_data <read_data>` command is used to define the simulation
-box, and the header of the data file contains a line with the "xy xz
-yz" keyword, then a triclinic box is setup.  See the
-:doc:`read_data <read_data>` command for details.  Finally, if the
-:doc:`read_restart <read_restart>` command reads a restart file which
-was written from a simulation using a triclinic box, then a triclinic
-box will be setup for the restarted simulation.
 
-Note that you can define a triclinic box with all 3 tilt factors =
+General triclinic crystal structures are often defined using three
-0.0, so that it is initially orthogonal.  This is necessary if the box
+lattice constants *a*, *b*, and *c*, and three angles :math:`\alpha`,
-will become non-orthogonal, e.g. due to the :doc:`fix npt <fix_nh>` or
+:math:`\beta`, and :math:`\gamma`. Note that in this nomenclature, the
-:doc:`fix deform <fix_deform>` commands.  Alternatively, you can use the
+a, b, and c lattice constants are the scalar lengths of the edge
-:doc:`change_box <change_box>` command to convert a simulation box from
-orthogonal to triclinic and vice versa.
-
-As with orthogonal boxes, LAMMPS defines triclinic box size parameters
-lx,ly,lz where lx = xhi-xlo, and similarly in the y and z dimensions.
-The 9 parameters, as well as lx,ly,lz, can be output via the
-:doc:`thermo_style custom <thermo_style>` command.
-
-To avoid extremely tilted boxes (which would be computationally
-inefficient), LAMMPS normally requires that no tilt factor can skew
-the box more than half the distance of the parallel box length, which
-is the first dimension in the tilt factor (x for xz).  This is required
-both when the simulation box is created, e.g. via the
-:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands,
-as well as when the box shape changes dynamically during a simulation,
-e.g. via the :doc:`fix deform <fix_deform>` or :doc:`fix npt <fix_nh>`
-commands.
-
-For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
-the xy tilt factor must be between -5 and 5.  Similarly, both xz and
-yz must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is
-not a limitation, since if the maximum tilt factor is 5 (as in this
-example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
-... are geometrically all equivalent.  If the box tilt exceeds this
-limit during a dynamics run (e.g. via the :doc:`fix deform <fix_deform>`
-command), then the box is "flipped" to an equivalent shape with a tilt
-factor within the bounds, so the run can continue.  See the :doc:`fix deform <fix_deform>` page for further details.
-
-One exception to this rule is if the first dimension in the tilt
-factor (x for xy) is non-periodic.  In that case, the limits on the
-tilt factor are not enforced, since flipping the box in that dimension
-does not change the atom positions due to non-periodicity.  In this
-mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient, due to the highly skewed simulation box.
-
-Box flips that may occur using the :doc:`fix deform <fix_deform>` or
-:doc:`fix npt <fix_nh>` commands can be turned off using the *flip no*
-option with either of the commands.
-
-Note that if a simulation box has a large tilt factor, LAMMPS will run
-less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor's irregular-shaped subdomain.
-For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.
-
-Triclinic crystal structures are often defined using three lattice
-constants *a*, *b*, and *c*, and three angles :math:`\alpha`,
-:math:`\beta`, and :math:`\gamma`. Note that in this nomenclature,
-the a, b, and c lattice constants are the scalar lengths of the edge
 vectors **a**, **b**, and **c** defined above.  The relationship
 between these 6 quantities (a, b, c, :math:`\alpha`, :math:`\beta`,
-:math:`\gamma`) and the LAMMPS box sizes (lx,ly,lz) =
+:math:`\gamma`) and the LAMMPS restricted triclinic box sizes
-(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:
+(lx,ly,lz) = (xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is
+as follows:
 
 .. math::
 
@@ -186,15 +269,19 @@ The inverse relationship can be written as follows:
 
 The values of *a*, *b*, *c*, :math:`\alpha` , :math:`\beta`, and
 :math:`\gamma` can be printed out or accessed by computes using the
-:doc:`thermo_style custom <thermo_style>` keywords
+:doc:`thermo_style custom <thermo_style>` keywords *cella*, *cellb*,
-*cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*, *cellgamma*,
+*cellc*, *cellalpha*, *cellbeta*, *cellgamma*, respectively.
-respectively.
+
+----------
+
+Output of restricted and general triclinic boxes in a dump file
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 As discussed on the :doc:`dump <dump>` command doc page, when the BOX
-BOUNDS for a snapshot is written to a dump file for a triclinic box,
+BOUNDS for a snapshot is written to a dump file for a restricted
-an orthogonal bounding box which encloses the triclinic simulation box
+triclinic box, an orthogonal bounding box which encloses the triclinic
-is output, along with the 3 tilt factors (xy, xz, yz) of the triclinic
+simulation box is output, along with the 3 tilt factors (xy, xz, yz) of
-box, formatted as follows:
+the restricted triclinic box, formatted as follows:
 
 .. parsed-literal::
 
@@ -204,7 +291,7 @@ box, formatted as follows:
    zlo_bound zhi_bound yz
 
 This bounding box is convenient for many visualization programs and is
-calculated from the 9 triclinic box parameters
+calculated from the 9 restricted triclinic box parameters
 (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:
 
 .. parsed-literal::
@@ -217,22 +304,66 @@ calculated from the 9 triclinic box parameters
    zhi_bound = zhi
 
 These formulas can be inverted if you need to convert the bounding box
-back into the triclinic box parameters, e.g. xlo = xlo_bound -
+back into the restricted triclinic box parameters, e.g. xlo =
-MIN(0.0,xy,xz,xy+xz).
+xlo_bound - MIN(0.0,xy,xz,xy+xz).
 
-One use of triclinic simulation boxes is to model solid-state crystals
+----------
-with triclinic symmetry.  The :doc:`lattice <lattice>` command can be
-used with non-orthogonal basis vectors to define a lattice that will
-tile a triclinic simulation box via the
-:doc:`create_atoms <create_atoms>` command.
 
-A second use is to run Parrinello-Rahman dynamics via the :doc:`fix npt <fix_nh>` command, which will adjust the xy, xz, yz tilt
+Periodicity and tilt factors for triclinic simulation boxes
-factors to compensate for off-diagonal components of the pressure
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-tensor.  The analog for an :doc:`energy minimization <minimize>` is
-the :doc:`fix box/relax <fix_box_relax>` command.
 
-A third use is to shear a bulk solid to study the response of the
+There is no requirement that a triclinic box be periodic in any
-material.  The :doc:`fix deform <fix_deform>` command can be used for
+dimension, though it typically should be in y or z if you wish to
-this purpose.  It allows dynamic control of the xy, xz, yz tilt
+enforce a shift in coordinates due to periodic boundary conditions
-factors as a simulation runs.  This is discussed in the next section
+across the y or z boundaries.  See the doc page for the :doc:`boundary
-on non-equilibrium MD (NEMD) simulations.
+<boundary>` command for an explanation of shifted coordinates for
+restricted triclinic boxes which are periodic.
+
+Some commands that work with triclinic boxes, e.g. the :doc:`fix
+deform <fix_deform>` and :doc:`fix npt <fix_nh>` commands, require
+periodicity or non-shrink-wrap boundary conditions in specific
+dimensions.  See the command doc pages for details.
+
+A restricted triclinic box can be defined with all 3 tilt factors =
+0.0, so that it is initially orthogonal.  This is necessary if the box
+will become non-orthogonal, e.g. due to use of the :doc:`fix npt
+<fix_nh>` or :doc:`fix deform <fix_deform>` commands.  Alternatively,
+you can use the :doc:`change_box <change_box>` command to convert a
+simulation box from orthogonal to restricted triclinic and vice versa.
+
+.. note::
+
+   Highly tilted restricted triclinic simulation boxes can be
+   computationally inefficient.  This is due to the large volume of
+   communication needed to acquire ghost atoms around a processor's
+   irregular-shaped subdomain.  For extreme values of tilt, LAMMPS may
+   also lose atoms and generate an error.
+
+LAMMPS will issue a warning if you define a restricted triclinic box
+with a tilt factor which skews the box more than half the distance of
+the parallel box length, which is the first dimension in the tilt
+factor (e.g. x for xz).
+
+For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+the xy tilt factor should be between -5 and 5 to avoid the warning.
+Similarly, both xz and yz should be between -(xhi-xlo)/2 and
++(yhi-ylo)/2.  Note that these are not limitations, since if the
+maximum tilt factor is 5 (as in this example), then simulations boxes
+and atom configurations with tilt = ..., -15, -5, 5, 15, 25, ... are
+all geometrically equivalent.
+
+If the box tilt exceeds this limit during a dynamics run (e.g. due to
+the :doc:`fix deform <fix_deform>` command), then by default the box
+is "flipped" to an equivalent shape with a tilt factor within the
+warning bounds, and the run continues.  See the :doc:`fix deform
+<fix_deform>` page for further details.  Box flips that would normally
+occur using the :doc:`fix deform <fix_deform>` or :doc:`fix npt
+<fix_nh>` commands can be suppressed using the *flip no* option with
+either of the commands.
+
+One exception to box flipping is if the first dimension in the tilt
+factor (e.g. x for xy) is non-periodic.  In that case, the limits on
+the tilt factor are not enforced, since flipping the box in that
+dimension would not change the atom positions due to non-periodicity.
+In this mode, if the system tilts to large angles, the simulation will
+simply become inefficient, due to the highly skewed simulation box.

doc/src/Howto_type_labels.rst

@@ -14,16 +14,17 @@ wherever they appear in LAMMPS input or output files.  The total number
 Ntypes for each interaction is "locked in" when the simulation box
 is created.
 
-A recent addition to LAMMPS is the option to use strings - referred
+A recent addition to LAMMPS is the option to use strings - referred to
-to as type labels - as an alternative.  Using type labels instead of
+as type labels - as an alternative.  Using type labels instead of
 numeric types can be advantageous in various scenarios.  For example,
-type labels can make inputs more readable and generic (i.e. usable through
+type labels can make inputs more readable and generic (i.e. usable
-the :doc:`include command <include>` for different systems with different
+through the :doc:`include command <include>` for different systems with
-numerical values assigned to types.  This generality also applies to
+different numerical values assigned to types.  This generality also
-other inputs like data files read by :doc:`read_data <read_data>` or
+applies to other inputs like data files read by :doc:`read_data
-molecule template files read by the :doc:`molecule <molecule>`
+<read_data>` or molecule template files read by the :doc:`molecule
-command.  See below for a list of other commands that can use
+<molecule>` command.  A discussion of the current type label support can
-type labels in different ways.
+be found in :ref:`(Gissinger) <Typelabel24>`.  See below for a list of
+other commands that can use type labels in different ways.
 
 LAMMPS will *internally* continue to use numeric types, which means
 that many previous restrictions still apply.  For example, the total
@@ -124,3 +125,9 @@ between the files.  The creation of simulation-ready reaction templates
 for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
 type labels, and results in templates that can be used without
 modification in multiple simulations or different systems.
+
+-----------
+
+.. _Typelabel24:
+
+**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).

doc/src/Intro_features.rst

@@ -29,7 +29,7 @@ General features
 * spatial decomposition of simulation domain for MPI parallelism
 * particle decomposition inside spatial decomposition for OpenMP and GPU parallelism
 * GPLv2 licensed open-source distribution
-* highly portable C++-11
+* highly portable C++-11 (optional packages may require C++17)
 * modular code with most functionality in optional packages
 * only depends on MPI library for basic parallel functionality, MPI stub for serial compilation
 * other libraries are optional and only required for specific packages
@@ -81,7 +81,7 @@ commands)
 * pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins, Yukawa, soft, Class II (COMPASS), hydrogen bond, harmonic, gaussian, tabulated, scripted
 * charged pairwise potentials: Coulombic, point-dipole
 * many-body potentials: EAM, Finnis/Sinclair, MEAM, MEAM+SW, EIM, EDIP, ADP, Stillinger-Weber, Tersoff, REBO, AIREBO, ReaxFF, COMB, Streitz-Mintmire, 3-body polymorphic, BOP, Vashishta
-* machine learning potentials: ACE, AGNI, GAP, Behler-Parrinello (N2P2), POD, RANN
+* machine learning potentials: ACE, AGNI, GAP, Behler-Parrinello (N2P2), POD, RANN, SNAP
 * interfaces to ML potentials distributed by external groups: ANI, ChIMES, DeepPot, HIPNN, MTP
 * long-range interactions for charge, point-dipoles, and LJ dispersion:  Ewald, Wolf, PPPM (similar to particle-mesh Ewald), MSM, ScaFaCoS
 * polarization models: :doc:`QEq <fix_qeq>`, :doc:`core/shell model <Howto_coreshell>`, :doc:`Drude dipole model <Howto_drude>`

doc/src/Python_scatter.rst

@@ -54,8 +54,21 @@ like this:
    x[3] = x coord of atom with ID 2
    ...
    x[n3-1] = z coord of atom with ID natoms
-   lmp.scatter_atoms("x",1,3,x)
+   lmp.scatter_atoms("x", 1, 3, x)
+
+The coordinates can also be provided as arguments to the initializer of x:
+
+.. code-block:: python
+
+   from ctypes import c_double
+   natoms = 2
+   n3 = 3*natoms
+   # init in constructor
+   x = (n3*c_double)(0.0, 0.0, 0.0, 1.0, 1.0, 1.0)
+   lmp.scatter_atoms("x", 1, 3, x)
+   # or using a list
+   coords = [1.0, 2.0, 3.0, -3.0, -2.0, -1.0]
+   x = (c_double*len(coords))(*coords)
 
 Alternatively, you can just change values in the vector returned by
 the gather methods, since they are also ctypes vectors.
-

doc/src/atom_style.rst

@@ -283,21 +283,22 @@ Note that there may be additional arguments required along with the
 arguments are described on the :doc:`Howto body <Howto_body>` doc page.
 
 For the *dielectric* style, each particle can be either a physical
-particle (e.g. an ion), or an interface particle representing a boundary
+particle (e.g. an ion), or an interface particle representing a
-element between two regions of different dielectric constant. For
+boundary element between two regions of different dielectric
-interface particles, in addition to the properties associated with
+constant. For interface particles, in addition to the properties
-atom_style full, each particle also should be assigned a normal unit
+associated with atom_style full, each particle also should be assigned
-vector (defined by normx, normy, normz), an area (area/patch), the
+a unit dipole vector (mu) representing the direction of the induced
+dipole moment at each interface particle, an area (area/patch), the
 difference and mean of the dielectric constants of two sides of the
 interface along the direction of the normal vector (ed and em), the
-local dielectric constant at the boundary element (epsilon), and a mean
+local dielectric constant at the boundary element (epsilon), and a
-local curvature (curv).  Physical particles must be assigned these
+mean local curvature (curv).  Physical particles must be assigned
-values, as well, but only their local dielectric constants will be used;
+these values, as well, but only their local dielectric constants will
-see documentation for associated :doc:`pair styles <pair_dielectric>`
+be used; see documentation for associated :doc:`pair styles
-and :doc:`fixes <fix_polarize>`.  The distinction between the physical
+<pair_dielectric>` and :doc:`fixes <fix_polarize>`.  The distinction
-and interface particles is only meaningful when :doc:`fix polarize
+between the physical and interface particles is only meaningful when
-<fix_polarize>` commands are applied to the interface particles. This
+:doc:`fix polarize <fix_polarize>` commands are applied to the
-style is part of the DIELECTRIC package.
+interface particles. This style is part of the DIELECTRIC package.
 
 For the *dipole* style, a point dipole vector mu is defined for each
 point particle.  Note that if you wish the particles to be finite-size

doc/src/boundary.rst

@@ -42,8 +42,10 @@ commands.
 The style *p* means the box is periodic, so that particles interact
 across the boundary, and they can exit one end of the box and re-enter
 the other end.  A periodic dimension can change in size due to
-constant pressure boundary conditions or box deformation (see the :doc:`fix npt <fix_nh>` and :doc:`fix deform <fix_deform>` commands).  The *p*
+constant pressure boundary conditions or box deformation (see the
-style must be applied to both faces of a dimension.
+:doc:`fix npt <fix_nh>` and :doc:`fix deform <fix_deform>` commands).
+The *p* style must be applied to both faces of a dimension.  For 2d
+simulations the z dimension must be periodic (which is the default).
 
 The styles *f*, *s*, and *m* mean the box is non-periodic, so that
 particles do not interact across the boundary and do not move from one
@@ -76,28 +78,44 @@ atoms becomes less than 50.0.  This can be useful if you start a
 simulation with an empty box or if you wish to leave room on one side
 of the box, e.g. for atoms to evaporate from a surface.
 
-For triclinic (non-orthogonal) simulation boxes, if the second dimension
+LAMMPS also allows use of triclinic (non-orthogonal) simulation boxes.
-of a tilt factor (e.g. y for xy) is periodic, then the periodicity is
-enforced with the tilt factor offset.  If the first dimension is
-shrink-wrapped, then the shrink wrapping is applied to the tilted box
-face, to encompass the atoms.  E.g. for a positive xy tilt, the xlo
-and xhi faces of the box are planes tilting in the +y direction as y
-increases.  These tilted planes are shrink-wrapped around the atoms to
-determine the x extent of the box.
-
 See the :doc:`Howto triclinic <Howto_triclinic>` page for a
-geometric description of triclinic boxes, as defined by LAMMPS, and
+description of both general and restricted triclinic boxes and how to
-how to transform these parameters to and from other commonly used
+define them.  General triclinic boxes (arbitrary edge vectors **A**,
-triclinic representations.
+**B**, and **C**) are converted internally to restricted triclinic
+boxes with tilt factors (xy,xz,yz) which skew an otherwise orthogonal
+box.
+
+The boundary <boundary> command settings explained above for the 6
+faces of an orthogonal box also apply in similar manner to the 6 faces
+of a restricted triclinic box (and thus to the corresponding 6 faces
+of a general triclinic box), with the following context.
+
+if the second dimension of a tilt factor (e.g. y for xy) is periodic,
+then the periodicity is enforced with the tilt factor offset.  This
+means that for y periodicity a particle which exits the lower y
+boundary is displaced in the x-direction by xy before it re-enters the
+upper y boundary.  And vice versa if a particle exits the upper y
+boundary.  Likewise the ghost atoms surrounding a particle near the
+lower y boundary include images of particles near the upper y-boundary
+which are displaced in the x-direction by xy.  Similar rules apply for
+z-periodicity and the xz and/or yz tilt factors.
+
+If the first dimension of a tilt factor is shrink-wrapped, then the
+shrink wrapping is applied to the tilted box face, to encompass the
+atoms.  E.g. for a positive xy tilt, the xlo and xhi faces of the box
+are planes tilting in the +y direction as y increases.  The position
+of these tilted planes are adjusted dynamically to shrink-wrap around
+the atoms to determine the xlo and xhi extents of the box.
 
 Restrictions
 """"""""""""
 
 This command cannot be used after the simulation box is defined by a
-:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command or
+:doc:`read_data <read_data>` or :doc:`create_box <create_box>` command
-:doc:`read_restart <read_restart>` command.  See the
+or :doc:`read_restart <read_restart>` command.  See the
-:doc:`change_box <change_box>` command for how to change the simulation
+:doc:`change_box <change_box>` command for how to change the
-box boundaries after it has been defined.
+simulation box boundaries after it has been defined.
 
 For 2d simulations, the z dimension must be periodic.
 

doc/src/compute_mliap.rst

@@ -20,7 +20,7 @@ Syntax
        *model* values = style
          style = *linear* or *quadratic* or *mliappy*
        *descriptor* values = style filename
-         style = *sna*
+         style = *sna* or *ace*
          filename = name of file containing descriptor definitions
        *gradgradflag* value = 0/1
          toggle gradgrad method for force gradient
@@ -31,6 +31,7 @@ Examples
 .. code-block:: LAMMPS
 
    compute mliap model linear descriptor sna Ta06A.mliap.descriptor
+   compute mliap model linear descriptor ace H_N_O_ccs.yace gradgradflag 1
 
 Description
 """""""""""
@@ -40,18 +41,15 @@ of machine-learning interatomic potentials with respect to model parameters.
 It is used primarily for calculating the gradient of energy, force, and
 stress components with respect to model parameters, which is useful when
 training :doc:`mliap pair_style <pair_mliap>` models to match target data.
-It provides separate
+It provides separate definitions of the interatomic potential functional
-definitions of the interatomic potential functional form (*model*)
+form (*model*) and the geometric quantities that characterize the atomic
-and the geometric quantities that characterize the atomic positions
+positions (*descriptor*). By defining *model* and *descriptor* separately,
-(*descriptor*). By defining *model* and *descriptor* separately,
 it is possible to use many different models with a given descriptor,
-or many different descriptors with a given model. Currently, the
+or many different descriptors with a given model. Currently, the compute
-compute supports just two models, *linear* and *quadratic*,
+supports *linear* and *quadratic* SNAP descriptor computes used in
-and one descriptor, *sna*, the SNAP descriptor used by
+:doc:`pair_style snap <pair_snap>`, *linear* SO3 descriptor computes, and
-:doc:`pair_style snap <pair_snap>`, including the linear, quadratic,
+*linear* ACE descriptor computes used in :doc:`pair_style pace <pair_pace>`,
-and chem variants. Work is currently underway to extend
+and it is straightforward to add new descriptor styles.
-the interface to handle neural network energy models,
-and it is also straightforward to add new descriptor styles.
 
 The compute *mliap* command must be followed by two keywords
 *model* and *descriptor* in either order.
@@ -60,19 +58,31 @@ The *model* keyword is followed by the model style (*linear*,
 *quadratic* or *mliappy*).  The *mliappy* model is only available if
 LAMMPS is built with the *mliappy* Python module. There are
 :ref:`specific installation instructions <mliap>` for that module.
+For the *mliap* compute, specifying a *linear* model will compute the
+specified descriptors and gradients with respect to linear model parameters
+whereas *quadratic* will do the same, but for the quadratic products of
+descriptors.
 
 The *descriptor* keyword is followed by a descriptor style, and
-additional arguments.  The compute currently supports two descriptor
+additional arguments.  The compute currently supports three descriptor
-styles *sna* and *so3*, but it is is straightforward to add additional
+styles: *sna*, *so3*, and *ace*, but it is is straightforward to add
-descriptor styles.  The SNAP descriptor style *sna* is the same as that
+additional descriptor styles.  The SNAP descriptor style *sna* is the
-used by :doc:`pair_style snap <pair_snap>`, including the linear,
+same as that used by :doc:`pair_style snap <pair_snap>`, including the
-quadratic, and chem variants.  A single additional argument specifies
+linear, quadratic, and chem variants.  A single additional argument
-the descriptor filename containing the parameters and setting used by
+specifies the descriptor filename containing the parameters and setting used
-the SNAP descriptor.  The descriptor filename usually ends in the
+by the SNAP descriptor.  The descriptor filename usually ends in the
 *.mliap.descriptor* extension.  The format of this file is identical to
 the descriptor file in the :doc:`pair_style mliap <pair_mliap>`, and is
 described in detail there.
 
+The ACE descriptor style *ace* is the same as :doc:`pair_style pace <pair_pace>`.
+A single additional argument specifies the *ace* descriptor filename
+that contains parameters and settings for the ACE descriptors. This file
+format differs from the SNAP or SO3 descriptor files, and has a *.yace* or
+*.ace* extension. However, as with other mliap descriptor styles, this file
+is identical to the ace descriptor file in :doc:`pair_style mliap <pair_mliap>`,
+where it is described in further detail.
+
 .. note::
 
    The number of LAMMPS atom types (and the value of *nelems* in the model)
@@ -172,8 +182,10 @@ This compute is part of the ML-IAP package.  It is only enabled if
 LAMMPS was built with that package. In addition, building LAMMPS with
 the ML-IAP package requires building LAMMPS with the ML-SNAP package.
 The *mliappy* model also requires building LAMMPS with the PYTHON
-package.  See the :doc:`Build package <Build_package>` page for more
+package. The *ace* descriptor also requires building LAMMPS with the
-info.
+ML-PACE package. See the :doc:`Build package <Build_package>` page for
+more info. Note that `kk` (KOKKOS) accelerated variants of SNAP and
+ACE descriptors are not compatible with `mliap descriptor`.
 
 Related commands
 """"""""""""""""

doc/src/create_atoms.rst

@@ -86,25 +86,46 @@ Description
 """""""""""
 
 This command creates atoms (or molecules) within the simulation box,
-either on a lattice, or a single atom (or molecule), or on a surface
+either on a lattice, or at random points, or on a surface defined by a
-defined by a triangulated mesh, or a random collection of atoms (or
+triangulated mesh.  Or it creates a single atom (or molecule) at a
-molecules).  It is an alternative to reading in atom coordinates
+specified point.  It is an alternative to reading in atom coordinates
 explicitly via a :doc:`read_data <read_data>` or :doc:`read_restart
-<read_restart>` command.  A simulation box must already exist, which is
+<read_restart>` command.
+
+To use this command a simulation box must already exist, which is
 typically created via the :doc:`create_box <create_box>` command.
-Before using this command, a lattice must also be defined using the
+Before using this command, a lattice must typically also be defined
-:doc:`lattice <lattice>` command, unless you specify the *single* style
+using the :doc:`lattice <lattice>` command, unless you specify the
-with units = box or the *random* style.  For the remainder of this doc
+*single* or *mesh* style with units = box or the *random* style.  To
-page, a created atom or molecule is referred to as a "particle".
+create atoms on a lattice for general triclinic boxes, see the
+discussion below.
+
+For the remainder of this doc page, a created atom or molecule is
+referred to as a "particle".
 
 If created particles are individual atoms, they are assigned the
 specified atom *type*, though this can be altered via the *basis*
 keyword as discussed below.  If molecules are being created, the type
-of each atom in the created molecule is specified in the file read by
+of each atom in the created molecule is specified in a specified file
-the :doc:`molecule <molecule>` command, and those values are added to
+read by the :doc:`molecule <molecule>` command, and those values are
-the specified atom *type* (e.g., if *type* = 2 and the file specifies
+added to the specified atom *type* (e.g., if *type* = 2 and the file
-atom types 1, 2, and 3, then each created molecule will have atom types
+specifies atom types 1, 2, and 3, then each created molecule will have
-3, 4, and 5).
+atom types 3, 4, and 5).
+
+.. note::
+
+   You cannot use this command to create atoms that are outside the
+   simulation box; they will just be ignored by LAMMPS.  This is true
+   even if you are using shrink-wrapped box boundaries, as specified
+   by the :doc:`boundary <boundary>` command.  However, you can first
+   use the :doc:`change_box <change_box>` command to temporarily
+   expand the box, then add atoms via create_atoms, then finally use
+   change_box command again if needed to re-shrink-wrap the new atoms.
+   See the :doc:`change_box <change_box>` doc page for an example of
+   how to do this, using the create_atoms *single* style to insert a
+   new atom outside the current simulation box.
+
+----------
 
 For the *box* style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
@@ -126,10 +147,117 @@ periodic boundaries.  If this is desired, you should either use the
 *box* style, or tweak the region size to get precisely the particles
 you want.
 
+----------
+
+If the simulation box is formulated as a general triclinic box defined
+by arbitrary edge vectors **A**, **B**, **C**, then the *box* and
+*region* styles will create atoms on a lattice commensurate with those
+edge vectors.  See the :doc:`Howto_triclinic <Howto_triclinic>` doc
+page for a detailed explanation of orthogonal, restricted triclinic,
+and general triclinic simulation boxes.  As with the :doc:`create_box
+<create_box>` command, the :doc:`lattice <lattice>` command used by
+this command must be of style *custom* and use its *triclinic/general*
+option.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
+command define the edge vectors of a unit cell of the general
+triclinic lattice. The :doc:`create_box <create_box>` command creates
+a simulation box which replicates that unit cell along each of the
+**A**, **B**, **C** edge vectors.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallographic representations or from DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box created by the :doc:`create_box <create_box>` command as
+   well as the atoms created by this command with their per-atom
+   information (e.g. coordinates, velocities) are converted (rotated)
+   from general to restricted triclinic form when the two commands are
+   invoked.  The <Howto_triclinic>` doc page also discusses other
+   LAMMPS commands which can input/output general triclinic
+   representations of the simulation box and per-atom data.
+
+The *box* style will fill the entire general triclinic box with
+particles on the lattice, as explained above.
+
+.. note::
+
+    The *region* style also operates as explained above, but the check
+    for particles inside the region is performed *after* the particle
+    coordinates have been converted to the restricted triclinic box.
+    This means the region must also be defined with respect to the
+    restricted triclinic box, not the general triclinic box.
+
+If the simulation box is general triclinic, the *single*, *random*,
+and *mesh* styles described next operate on the box *after* it has
+been converted to restricted triclinic.  So all the settings for those
+styles should be made in that context.
+
+----------
+
 For the *single* style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
 or to create a tiny system with a handful of particles at specified
-positions.
+positions.  For a 2d simulation the specified z coordinate must be
+0.0.
+
+.. versionchanged:: 2Jun2022
+
+The *porosity* style has been renamed to *random* with added functionality.
+
+For the *random* style, *N* particles are added to the system at
+randomly generated coordinates, which can be useful for generating an
+amorphous system.  For 2d simulations, the z coordinates of all added
+atoms will be 0.0.
+
+The particles are created one by one using the specified random number
+*seed*, resulting in the same set of particle coordinates, independent
+of how many processors are being used in the simulation.  Unless the
+*overlap* keyword is specified, particles created by the *random*
+style will typically be highly overlapped.  Various additional
+criteria can be used to accept or reject a random particle insertion;
+see the keyword discussion below.  Multiple attempts per particle are
+made (see the *maxtry* keyword) until the insertion is either
+successful or fails.  If this command fails to add all requested *N*
+particles, a warning will be output.
+
+If the *region-ID* argument is specified as NULL, then the randomly
+created particles will be anywhere in the simulation box.  If a
+*region-ID* is specified, a geometric volume is filled that is both
+inside the simulation box and is also consistent with the region
+volume.  See the :doc:`region <region>` command for details.  Note
+that a region can be specified so that its "volume" is either inside
+or outside its geometric boundary.
+
+Note that the create_atoms command adds particles to those that
+already exist.  This means it can be used to add particles to a system
+previously read in from a data or restart file.  Or the create_atoms
+command can be used multiple times, to add multiple sets of particles
+to the simulation.  For example, grain boundaries can be created, by
+interleaving the create_atoms command with :doc:`lattice <lattice>`
+commands specifying different orientations.
+
+When this command is used, care should be taken to ensure the
+resulting system does not contain particles that are highly
+overlapped.  Such overlaps will cause many interatomic potentials to
+compute huge energies and forces, leading to bad dynamics.  There are
+several strategies to avoid this problem:
+
+* Use the :doc:`delete_atoms overlap <delete_atoms>` command after
+  create_atoms.  For example, this strategy can be used to overlay and
+  surround a large protein molecule with a volume of water molecules,
+  then delete water molecules that overlap with the protein atoms.
+
+* For the *random* style, use the optional *overlap* keyword to avoid
+  overlaps when each new particle is created.
+
+* Before running dynamics on an overlapped system, perform an
+  :doc:`energy minimization <minimize>`.  Or run initial dynamics with
+  :doc:`pair_style soft <pair_soft>` or with :doc:`fix nve/limit
+  <fix_nve_limit>` to un-overlap the particles, before running normal
+  dynamics.
 
 .. figure:: img/marble_race.jpg
             :figwidth: 33%
@@ -189,73 +317,6 @@ to the area of that triangle.
    beneficial to exclude computing interactions between the created
    particles using :doc:`neigh_modify exclude <neigh_modify>`.
 
-.. versionchanged:: 2Jun2022
-
-The *porosity* style has been renamed to *random* with added functionality.
-
-For the *random* style, *N* particles are added to the system at
-randomly generated coordinates, which can be useful for generating an
-amorphous system.  The particles are created one by one using the
-specified random number *seed*, resulting in the same set of particle
-coordinates, independent of how many processors are being used in the
-simulation.  Unless the *overlap* keyword is specified, particles
-created by the *random* style will typically be highly overlapped.
-Various additional criteria can be used to accept or reject a random
-particle insertion; see the keyword discussion below.  Multiple
-attempts per particle are made (see the *maxtry* keyword) until the
-insertion is either successful or fails.  If this command fails to add
-all requested *N* particles, a warning will be output.
-
-If the *region-ID* argument is specified as NULL, then the randomly
-created particles will be anywhere in the simulation box.  If a
-*region-ID* is specified, a geometric volume is filled that is both
-inside the simulation box and is also consistent with the region
-volume.  See the :doc:`region <region>` command for details.  Note
-that a region can be specified so that its "volume" is either inside
-or outside its geometric boundary.
-
-Note that the create_atoms command adds particles to those that
-already exist.  This means it can be used to add particles to a system
-previously read in from a data or restart file.  Or the create_atoms
-command can be used multiple times, to add multiple sets of particles
-to the simulation.  For example, grain boundaries can be created, by
-interleaving the create_atoms command with :doc:`lattice <lattice>`
-commands specifying different orientations.
-
-When this command is used, care should be taken to ensure the
-resulting system does not contain particles that are highly
-overlapped.  Such overlaps will cause many interatomic potentials to
-compute huge energies and forces, leading to bad dynamics.  There are
-several strategies to avoid this problem:
-
-* Use the :doc:`delete_atoms overlap <delete_atoms>` command after
-  create_atoms.  For example, this strategy can be used to overlay and
-  surround a large protein molecule with a volume of water molecules,
-  then delete water molecules that overlap with the protein atoms.
-
-* For the *random* style, use the optional *overlap* keyword to avoid
-  overlaps when each new particle is created.
-
-* Before running dynamics on an overlapped system, perform an
-  :doc:`energy minimization <minimize>`.  Or run initial dynamics with
-  :doc:`pair_style soft <pair_soft>` or with :doc:`fix nve/limit
-  <fix_nve_limit>` to un-overlap the particles, before running normal
-  dynamics.
-
-.. note::
-
-   You cannot use any of the styles explained above to create atoms
-   that are outside the simulation box; they will just be ignored by
-   LAMMPS.  This is true even if you are using shrink-wrapped box
-   boundaries, as specified by the :doc:`boundary <boundary>` command.
-   However, you can first use the :doc:`change_box <change_box>`
-   command to temporarily expand the box, then add atoms via
-   create_atoms, then finally use change_box command again if needed
-   to re-shrink-wrap the new atoms.  See the :doc:`change_box
-   <change_box>` doc page for an example of how to do this, using the
-   create_atoms *single* style to insert a new atom outside the
-   current simulation box.
-
 ----------
 
 Individual atoms are inserted by this command, unless the *mol*
@@ -469,12 +530,19 @@ on a single CPU core.
 -----
 
 The *units* keyword determines the meaning of the distance units used
-to specify the coordinates of the one particle created by the *single*
+by parameters for various styles.  A *box* value selects standard
-style, or the overlap distance *Doverlap* by the *overlap* keyword.  A
+distance units as defined by the :doc:`units <units>` command (e.g.,
-*box* value selects standard distance units as defined by the
+:math:`\AA` for units = *real* or *metal*\ .  A *lattice* value means
-:doc:`units <units>` command (e.g., :math:`\AA` for
+the distance units are in lattice spacings.  These are affected settings:
-units = *real* or *metal*\ .  A *lattice* value means the distance units are in
+
-lattice spacings.
+* for *single* style: coordinates of the particle created
+* for *random* style: overlap distance *Doverlap* by the *overlap* keyword
+* for *mesh* style: *bisect* threshold value for *meshmode* = *bisect*
+* for *mesh* style: *radthresh* value for *meshmode* = *bisect*
+* for *mesh* style: *density* value for *meshmode* = *qrand*
+
+Since *density* represents an area (distance ^2), the lattice spacing
+factor is also squared.
 
 ----------
 

doc/src/create_box.rst

@@ -9,9 +9,11 @@ Syntax
 .. code-block:: LAMMPS
 
    create_box N region-ID keyword value ...
+   create_box N NULL alo ahi blo bhi clo chi keyword value ...
 
 * N = # of atom types to use in this simulation
-* region-ID = ID of region to use as simulation domain
+* region-ID = ID of region to use as simulation domain or NULL for general triclinic box
+* alo,ahi,blo,bhi,clo,chi = multipliers on a1,a2,a3 vectors defined by :doc"`lattice <lattice>` command (only when region-ID = NULL)
 * zero or more keyword/value pairs may be appended
 * keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom*
 
@@ -32,121 +34,204 @@ Examples
 
 .. code-block:: LAMMPS
 
+   # orthogonal or restricted triclinic box using regionID = mybox
    create_box 2 mybox
    create_box 2 mybox bond/types 2 extra/bond/per/atom 1
 
+.. code-block:: LAMMPS
+
+   # 2d general triclinic box using primitive cell for 2d hex lattice
+   lattice       custom 1.0 a1 1.0 0.0 0.0 a2 0.5 0.86602540378 0.0 &
+                 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 triclinic/general
+   create_box    1 NULL 0 5 0 5 -0.5 0.5
+
+.. code-block:: LAMMPS
+
+   # 3d general triclinic box using primitive cell for 3d fcc lattice
+   lattice custom 1.0 a2 0.0 0.5 0.5 a1 0.5 0.0 0.5 a3 0.5 0.5 0.0 basis 0.0 0.0 0.0 triclinic/general
+   create box 1 NULL -5 5 -10 10 0 20
+
 Description
 """""""""""
 
-This command creates a simulation box based on the specified region.
+This command creates a simulation box. It also partitions the box into
-Thus a :doc:`region <region>` command must first be used to define a
+a regular 3d grid of smaller sub-boxes, one per processor (MPI task).
-geometric domain.  It also partitions the simulation box into a
+The geometry of the partitioning is based on the size and shape of the
-regular 3d grid of rectangular bricks, one per processor, based on the
+simulation box, the number of processors being used and the settings
-number of processors being used and the settings of the
+of the :doc:`processors <processors>` command.  The partitioning can
-:doc:`processors <processors>` command.  The partitioning can later be
+later be changed by the :doc:`balance <balance>` or :doc:`fix balance
-changed by the :doc:`balance <balance>` or :doc:`fix balance <fix_balance>` commands.
+<fix_balance>` commands.
 
-The argument N is the number of atom types that will be used in the
+Simulation boxes in LAMMPS can be either orthogonal or triclinic in
+shape.  Orthogonal boxes are a brick in 3d (rectangle in 2d) with 6
+faces that are each perpendicular to one of the standard xyz
+coordinate axes.  Triclinic boxes are a parallelepiped in 3d
+(parallelogram in 2d) with opposite pairs of faces parallel to each
+other.  LAMMPS supports two forms of triclinic boxes, restricted and
+general, which differ in how the box is oriented with respect to the
+xyz coordinate axes.  See the :doc:`Howto triclinic <Howto_triclinic>`
+for a detailed description of all 3 kinds of simulation boxes.
+
+The argument *N* is the number of atom types that will be used in the
 simulation.
 
+Orthogonal and restricted triclinic boxes are created by specifying a
+region ID previously defined by the :doc:`region <region>` command.
+General triclinic boxes are discussed below.
+
 If the region is not of style *prism*, then LAMMPS encloses the region
 (block, sphere, etc.) with an axis-aligned orthogonal bounding box
-which becomes the simulation domain.
+which becomes the simulation domain.  For a 2d simulation, the zlo and
+zhi values of the simulation box must straddle zero.
 
 If the region is of style *prism*, LAMMPS creates a non-orthogonal
 simulation domain shaped as a parallelepiped with triclinic symmetry.
 As defined by the :doc:`region prism <region>` command, the
-parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by three
+parallelepiped has an "origin" at (xlo,ylo,zlo) and three edge vectors
-edge vectors starting from the origin given by
+starting from the origin given by :math:`\vec a =
-:math:`\vec a = (x_\text{hi}-x_\text{lo},0,0)`;
+(x_\text{hi}-x_\text{lo},0,0)`; :math:`\vec b =
-:math:`\vec b = (xy,y_\text{hi}-y_\text{lo},0)`; and
+(xy,y_\text{hi}-y_\text{lo},0)`; and :math:`\vec c =
-:math:`\vec c = (xz,yz,z_\text{hi}-z_\text{lo})`.
+(xz,yz,z_\text{hi}-z_\text{lo})`.  In LAMMPS lingo, this is a
-The parameters *xy*\ , *xz*\ , and *yz* can be 0.0 or
+restricted triclinic box because the three edge vectors cannot be
-positive or negative values and are called "tilt factors" because they
+defined in arbitrary (general) directions.  The parameters *xy*\ ,
-are the amount of displacement applied to faces of an originally
+*xz*\ , and *yz* can be 0.0 or positive or negative values and are
-orthogonal box to transform it into the parallelepiped.
+called "tilt factors" because they are the amount of displacement
+applied to faces of an originally orthogonal box to transform it into
+the parallelepiped.  For a 2d simulation, the zlo and zhi values of
+the simulation box must straddle zero.
 
-By default, a *prism* region used with the create_box command must have
+Typically a *prism* region used with the create_box command should
-tilt factors :math:`(xy,xz,yz)` that do not skew the box more than half
+have tilt factors :math:`(xy,xz,yz)` that do not skew the box more
-the distance of the parallel box length.  For example, if
+than half the distance of the parallel box length.  For example, if
-:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the :math:`x`
+:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the
-box length is 10 and the :math:`xy` tilt factor must be between
+:math:`x` box length is 10 and the :math:`xy` tilt factor must be
-:math:`-5` and :math:`5`.  Similarly, both :math:`xz` and :math:`yz`
+between :math:`-5` and :math:`5`.  Similarly, both :math:`xz` and
-must be between :math:`-(x_\text{hi}-x_\text{lo})/2` and
+:math:`yz` must be between :math:`-(x_\text{hi}-x_\text{lo})/2` and
 :math:`+(y_\text{hi}-y_\text{lo})/2`.  Note that this is not a
-limitation, since if the maximum tilt factor is 5 (as in this example),
+limitation, since if the maximum tilt factor is 5 (as in this
-then configurations with tilt :math:`= \dots, -15`, :math:`-5`,
+example), then configurations with tilt :math:`= \dots, -15`,
-:math:`5`, :math:`15`, :math:`25, \dots` are all geometrically
+:math:`-5`, :math:`5`, :math:`15`, :math:`25, \dots` are all
-equivalent.  Simulations with large tilt factors will run inefficiently,
+geometrically equivalent.
-since they require more ghost atoms and thus more communication.  With
-very large tilt factors, LAMMPS will eventually produce incorrect
-trajectories and stop with errors due to lost atoms or similar.
 
-See the :doc:`Howto triclinic <Howto_triclinic>` page for a
+LAMMPS will issue a warning if the tilt factors of the created box do
-geometric description of triclinic boxes, as defined by LAMMPS, and
+not meet this criterion.  This is because simulations with large tilt
-how to transform these parameters to and from other commonly used
+factors may run inefficiently, since they require more ghost atoms and
-triclinic representations.
+thus more communication.  With very large tilt factors, LAMMPS may
+eventually produce incorrect trajectories and stop with errors due to
+lost atoms or similar issues.
 
-When a prism region is used, the simulation domain should normally be periodic
+See the :doc:`Howto triclinic <Howto_triclinic>` page for geometric
-in the dimension that the tilt is applied to, which is given by the second
+descriptions of triclinic boxes and tilt factors, as well as how to
-dimension of the tilt factor (e.g., :math:`y` for :math:`xy` tilt).  This is so
+transform the restricted triclinic parameters to and from other
-that pairs of atoms interacting across that boundary will have one of them
+commonly used triclinic representations.
-shifted by the tilt factor.  Periodicity is set by the
+
-:doc:`boundary <boundary>` command.  For example, if the :math:`xy` tilt factor
+When a prism region is used, the simulation domain should normally be
-is non-zero, then the :math:`y` dimension should be periodic.  Similarly, the
+periodic in the dimension that the tilt is applied to, which is given
-:math:`z` dimension should be periodic if :math:`xz` or :math:`yz` is non-zero.
+by the second dimension of the tilt factor (e.g., :math:`y` for
-LAMMPS does not require this periodicity, but you may lose atoms if this is not
+:math:`xy` tilt).  This is so that pairs of atoms interacting across
-the case.
+that boundary will have one of them shifted by the tilt factor.
+Periodicity is set by the :doc:`boundary <boundary>` command.  For
+example, if the :math:`xy` tilt factor is non-zero, then the :math:`y`
+dimension should be periodic.  Similarly, the :math:`z` dimension
+should be periodic if :math:`xz` or :math:`yz` is non-zero.  LAMMPS
+does not require this periodicity, but you may lose atoms if this is
+not the case.
 
 Note that if your simulation will tilt the box (e.g., via the
-:doc:`fix deform <fix_deform>` command), the simulation box must be set up to
+:doc:`fix deform <fix_deform>` command), the simulation box must be
-be triclinic, even if the tilt factors are initially 0.0.  You can
+created as triclinic, even if the tilt factors are initially 0.0.  You
-also change an orthogonal box to a triclinic box or vice versa by
+can also change an orthogonal box to a triclinic box or vice versa by
 using the :doc:`change box <change_box>` command with its *ortho* and
 *triclinic* options.
 
 .. note::
 
-   If the system is non-periodic (in a dimension), then you should
+   If the system is non-periodic (in a dimension), then you should not
-   not make the lo/hi box dimensions (as defined in your
+   make the lo/hi box dimensions (as defined in your :doc:`region
-   :doc:`region <region>` command) radically smaller/larger than the extent
+   <region>` command) radically smaller/larger than the extent of the
-   of the atoms you eventually plan to create (e.g., via the
+   atoms you eventually plan to create (e.g., via the
-   :doc:`create_atoms <create_atoms>` command).  For example, if your atoms
+   :doc:`create_atoms <create_atoms>` command).  For example, if your
-   extend from 0 to 50, you should not specify the box bounds as :math:`-10000`
+   atoms extend from 0 to 50, you should not specify the box bounds as
-   and :math:`10000`. This is because as described above, LAMMPS uses the
+   :math:`-10000` and :math:`10000`. This is because as described
-   specified box size to lay out the 3d grid of processors.  A huge
+   above, LAMMPS uses the specified box size to lay out the 3d grid of
-   (mostly empty) box will be sub-optimal for performance when using
+   processors.  A huge (mostly empty) box will be sub-optimal for
-   "fixed" boundary conditions (see the :doc:`boundary <boundary>`
+   performance when using "fixed" boundary conditions (see the
-   command).  When using "shrink-wrap" boundary conditions (see the
+   :doc:`boundary <boundary>` command).  When using "shrink-wrap"
-   :doc:`boundary <boundary>` command), a huge (mostly empty) box may cause
+   boundary conditions (see the :doc:`boundary <boundary>` command), a
-   a parallel simulation to lose atoms the first time that LAMMPS
+   huge (mostly empty) box may cause a parallel simulation to lose
-   shrink-wraps the box around the atoms.
+   atoms the first time that LAMMPS shrink-wraps the box around the
+   atoms.
+
+----------
+
+As noted above, general triclinic boxes in LAMMPS allow the box to
+have arbitrary edge vectors **A**, **B**, **C**.  The only
+restrictions are that the three vectors be distinct, non-zero, and not
+co-planar.  They must also define a right-handed system such that
+(**A** x **B**) points in the direction of **C**.  Note that a
+left-handed system can be converted to a right-handed system by simply
+swapping the order of any pair of the **A**, **B**, **C** vectors.
+
+To create a general triclinic boxes, the region is specified as NULL
+and the next 6 parameters (alo,ahi,blo,bhi,clo,chi) define the three
+edge vectors **A**, **B**, **C** using additional information
+previously defined by the :doc:`lattice <lattice>` command.
+
+The lattice must be of style *custom* and use its *triclinic/general*
+option.  This insures the lattice satisfies the restrictions listed
+above.  The *a1, *a2*, *a3* settings of the :doc:`lattice <lattice>`
+command define the edge vectors of a unit cell of the general
+triclinic lattice.  This command uses them to define the three edge
+vectors and origin of the general triclinic box as:
+
+* **A** = (ahi-alo) * *a1*
+* **B** = (bhi-blo) * *a2*
+* **C** = (chi-clo) * *a3*
+* origin = (alo*a1 + blo*a2 + clo*a3)
+
+For 2d general triclinic boxes, clo = -0.5 and chi = 0.5 is required.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallographic representations or from DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box defined by this command and per-atom information
+   (e.g. coordinates, velocities) defined by the :doc:`create_atoms
+   <create_atoms>` command are converted (rotated) from general to
+   restricted triclinic form when the two commands are invoked.  The
+   <Howto_triclinic>` doc page also discusses other LAMMPS commands
+   which can input/output general triclinic representations of the
+   simulation box and per-atom data.
 
 ----------
 
 The optional keywords can be used to create a system that allows for
 bond (angle, dihedral, improper) interactions, or for molecules with
-special 1--2, 1--3, or 1--4 neighbors to be added later.  These optional
+special 1--2, 1--3, or 1--4 neighbors to be added later.  These
-keywords serve the same purpose as the analogous keywords that can be
+optional keywords serve the same purpose as the analogous keywords
-used in a data file which are recognized by the
+that can be used in a data file which are recognized by the
 :doc:`read_data <read_data>` command when it sets up a system.
 
 Note that if these keywords are not used, then the create_box command
 creates an atomic (non-molecular) simulation that does not allow bonds
-between pairs of atoms to be defined, or a
+between pairs of atoms to be defined, or a :doc:`bond potential
-:doc:`bond potential <bond_style>` to be specified, or for molecules with
+<bond_style>` to be specified, or for molecules with special neighbors
-special neighbors to be added to the system by commands such as
+to be added to the system by commands such as :doc:`create_atoms mol
-:doc:`create_atoms mol <create_atoms>`, :doc:`fix deposit <fix_deposit>`
+<create_atoms>`, :doc:`fix deposit <fix_deposit>` or :doc:`fix pour
-or :doc:`fix pour <fix_pour>`.
+<fix_pour>`.
 
 As an example, see the examples/deposit/in.deposit.molecule script,
 which deposits molecules onto a substrate.  Initially there are no
-molecules in the system, but they are added later by the
+molecules in the system, but they are added later by the :doc:`fix
-:doc:`fix deposit <fix_deposit>` command.  The create_box command in the
+deposit <fix_deposit>` command.  The create_box command in the script
-script uses the bond/types and extra/bond/per/atom keywords to allow
+uses the bond/types and extra/bond/per/atom keywords to allow this.
-this.  If the added molecule contained more than one special bond
+If the added molecule contained more than one special bond (allowed by
-(allowed by default), an extra/special/per/atom keyword would also
+default), an extra/special/per/atom keyword would also need to be
-need to be specified.
+specified.
 
 ----------
 

doc/src/dump.rst

@@ -275,16 +275,20 @@ format <dump_modify>` command and its options.
 Format of native LAMMPS format dump files:
 
 The *atom*, *custom*, *grid*, and *local* styles create files in a
-simple LAMMPS-specific text format that is self-explanatory when
+simple LAMMPS-specific text format that is mostly self-explanatory
-viewing a dump file.  Many post-processing tools either included with
+when viewing a dump file.  Many post-processing tools either included
-LAMMPS or third-party tools can read this format, as does the
+with LAMMPS or third-party tools can read this format, as does the
 :doc:`rerun <rerun>` command.  See tools described on the :doc:`Tools
 <Tools>` doc page for examples, including `Pizza.py
 <https://lammps.github.io/pizza>`_.
 
 For all these styles, the dimensions of the simulation box are
-included in each snapshot.  For an orthogonal simulation box this
+included in each snapshot.  The simulation box in LAMMPS can be
-information is formatted as:
+defined in one of 3 ways: orthogonal, restricted triclinic, and
+general triclinic.  See the :doc:`Howto triclinic <Howto_triclinic>`
+doc page for a detailed description of all 3 options.
+
+For an orthogonal simulation box the box information is formatted as:
 
 .. parsed-literal::
 
@@ -301,10 +305,10 @@ the six characters is one of *p* (periodic), *f* (fixed), *s* (shrink wrap),
 or *m* (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
 
-For triclinic simulation boxes (non-orthogonal), an orthogonal
+For a restricted triclinic simulation box, an orthogonal bounding box
-bounding box which encloses the triclinic simulation box is output,
+which encloses the restricted triclinic simulation box is output,
-along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
+along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic
-formatted as follows:
+box, formatted as follows:
 
 .. parsed-literal::
 
@@ -326,6 +330,10 @@ bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the
 triclinic parameters, and how to transform those parameters to and
 from other commonly used triclinic representations.
 
+For a general triclinic simulation box, see the "General triclinic"
+section below for a description of the ITEM: BOX BOUNDS format as well
+as how per-atom coordinates and per-atom vector quantities are output.
+
 The *atom* and *custom* styles output a "ITEM: NUMBER OF ATOMS" line
 with the count of atoms in the snapshot.  Likewise they output an
 "ITEM: ATOMS" line which includes column descriptors for the per-atom
@@ -397,7 +405,6 @@ command.
 
 Dump files in other popular formats:
 
-
 .. note::
 
    This section only discusses file formats relevant to this doc page.
@@ -653,6 +660,87 @@ how to control the compression level in both variants.
 
 ----------
 
+General triclinic simulation box output for the *atom* and *custom* styles:
+
+As mentioned above, the simulation box can be defined as a general
+triclinic box, which means that 3 arbitrary box edge vectors **A**,
+**B**, **C** can be specified.  See the :doc:`Howto triclinic
+<Howto_triclinic>` doc page for a detailed description of general
+triclinic boxes.
+
+This option is provided as a convenience for users who may be
+converting data from solid-state crystallographic representations or
+from DFT codes for input to LAMMPS.  However, as explained on the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page, internally, LAMMPS
+only uses restricted triclinic simulation boxes.  This means the box
+and per-atom information (e.g. coordinates, velocities) LAMMPS stores
+are converted (rotated) from general to restricted triclinic form when
+the system is created.
+
+For dump output, if the :doc:`dump_modify triclinic/general
+<dump_modify>` command is used, the box description and per-atom
+coordinates and other per-atom vectors will be converted (rotated)
+from restricted to general form when each dump file snapshots is
+output.  This option can only be used if the simulation box was
+initially created as general triclinic.  If the option is not used,
+and the simulation box is general triclinic, then the dump file
+snapshots will reflect the internal restricted triclinic geometry.
+
+The dump_modify triclinic/general option affects 3 aspects of the dump
+file output.
+
+First, the format for the BOX BOUNDS is as follows
+
+.. parsed-literal::
+
+   ITEM: BOX BOUNDS abc origin
+   ax ay az originx
+   bx by bz originy
+   cx cy cz originz
+
+where the **A** edge vector of the box is (ax,ay,az) and similarly
+for **B** and **C**.  The origin of all 3 edge vectors is (originx,
+originy, originz).
+
+Second, the coordinates of each atom are converted (rotated) so that
+the atom is inside (or near) the general triclinic box defined by the
+**A**, **B**, **C** edge vectors.  For style *atom*, this only alters
+output for unscaled atom coords, via the :doc:`dump_modify scaled no
+<dump_modify>` setting. For style *custom*, this alters output for
+either unscaled or unwrapped output of atom coords, via the *x,y,z* or
+*xu,yu,zu* attributes.  For output of scaled atom coords by both
+styles, there is no difference between restricted and general
+triclinic values.
+
+Third, the output for any attribute of the *custom* style which
+represents a per-atom vector quantity will be converted (rotated) to
+be oriented consistent with the general triclinic box and its
+orientation relative to the standard xyz coordinate axes.
+
+This applies to the following *custom* style attributes:
+
+* vx,vy,vz = atom velocities
+* fx,fy,fz = forces on atoms
+* mux,muy,muz = orientation of dipole moment of atom
+* omegax,omegay,omegaz = angular velocity of spherical particle
+* angmomx,angmomy,angmomz = angular momentum of aspherical particle
+* tqx,tqy,tqz = torque on finite-size particles
+
+For example, if the velocity of an atom in a restricted triclinic box
+is along the x-axis, then it will be output for a general triclinic
+box as a vector along the **A** edge vector of the box.
+
+.. note::
+
+   For style *custom*, the :doc:`dump_modify thresh <dump_modify>`
+   command may access per-atom attributes either directly or
+   indirectly through a compute or variable.  If the attribute is an
+   atom coordinate or one of the vectors mentioned above, its value
+   will *NOT* be a general triclinic (rotated) value.  Rather it will
+   be a restricted triclinic value.
+
+----------
+
 Arguments for different styles:
 
 The sections below describe per-atom, local, and per grid cell

doc/src/dump_modify.rst

@@ -17,7 +17,7 @@ Syntax
 * one or more keyword/value pairs may be appended
 
 * these keywords apply to various dump styles
-* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *units* or *unwrap*
+* keyword = *append* or *at* or *balance* or *buffer* or *colname* or *delay* or *element* or *every* or *every/time* or *fileper* or *first* or *flush* or *format* or *header* or *image* or *label* or *maxfiles* or *nfile* or *pad* or *pbc* or *precision* or *region* or *refresh* or *scale* or *sfactor* or *skip* or *sort* or *tfactor* or *thermo* or *thresh* or *time* or *triclinic/general* or *units* or *unwrap*
 
   .. parsed-literal::
 
@@ -74,12 +74,13 @@ Syntax
           -N = sort per-atom lines in descending order by the Nth column
        *tfactor* arg = time scaling factor (> 0.0)
        *thermo* arg = *yes* or *no*
-       *time* arg = *yes* or *no*
        *thresh* args = attribute operator value
          attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
          operator = "<" 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
+       *time* arg = *yes* or *no*
+       *triclinic/general* arg = *yes* or *no*
        *units* arg = *yes* or *no*
        *unwrap* arg = *yes* or *no*
 
@@ -802,8 +803,9 @@ region since the last dump.
    dump_modify ... thresh v_charge |^ LAST
 
 This will dump atoms whose charge has changed from an absolute value
-less than :math:`\frac12` to greater than :math:`\frac12` (or vice versa) since the last dump (e.g., due to reactions and subsequent charge equilibration in a
+less than :math:`\frac12` to greater than :math:`\frac12` (or vice
-reactive force field).
+versa) since the last dump (e.g., due to reactions and subsequent
+charge equilibration in a reactive force field).
 
 The choice of operators listed above are the usual comparison
 operators.  The XOR operation (exclusive or) is also included as "\|\^".
@@ -811,6 +813,18 @@ 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.
 
+.. note::
+
+   For style *custom*, the *triclinic/general* keyword can alter dump
+   output for general triclinic simulation boxes and their atoms.  See
+   the :doc:`dump <dump>` command for details of how this changes the
+   format of dump file snapshots.  The thresh keyword may access
+   per-atom attributes either directly or indirectly through a compute
+   or variable.  If the attribute is an atom coordinate or a per-atom
+   vector (such as velocity, force, or dipole moment), its value will
+   *NOT* be a general triclinic (rotated) value.  Rather it will be a
+   restricted triclinic value.
+
 ----------
 
 The *time* keyword only applies to the dump *atom*, *custom*, *local*,
@@ -835,6 +849,29 @@ The default setting is *no*\ .
 
 ----------
 
+The *triclinic/general* keyword only applies to the dump *atom* and
+*custom* styles.  It can only be used with a value of *yes* if the
+simulation box was created as a general triclinic box.  See the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a detailed
+explanation of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
+
+If this keyword is used with a value of *yes*, the box information at
+the beginning of each snapshot will include information about the 3
+arbitrary edge vectors **A**, **B**, **C** that define the general
+triclinic box as well as their origin.  The format is described on the
+:doc:`dump <dump>` doc page.
+
+The coordinates of each atom will likewise be output as values in (or
+near) the general triclinic box.  Likewise, per-atom vector quantities
+such as velocity, omega, dipole moment, etc will have orientations
+consistent with the general triclinic box, meaning they will be
+rotated relative to the standard xyz coordinate axes.  See the
+:doc:`dump <dump>` doc page for a full list of which dump attributes
+this affects.
+
+----------
+
 The *units* keyword only applies to the dump *atom*, *custom*, and
 *local* styles (and their COMPRESS package versions *atom/gz*,
 *custom/gz* and *local/gz*\ ). If set to *yes*, each individual dump
@@ -922,6 +959,8 @@ The option defaults are
 * sort = off for dump styles *atom*, *custom*, *cfg*, and *local*
 * sort = id for dump styles *dcd*, *xtc*, and *xyz*
 * thresh = none
+* time = no
+* triclinic/general no
 * units = no
 * unwrap = no
 

doc/src/fix_rigid.rst

@@ -171,14 +171,15 @@ Examples of large rigid bodies are a colloidal particle, or portions
 of a biomolecule such as a protein.
 
 Example of small rigid bodies are patchy nanoparticles, such as those
-modeled in :ref:`this paper <Zhang1>` by Sharon Glotzer's group, clumps of
+modeled in :ref:`this paper <Zhang1>` by Sharon Glotzer's group,
-granular particles, lipid molecules consisting of one or more point
+clumps of granular particles, lipid molecules consisting of one or
-dipoles connected to other spheroids or ellipsoids, irregular
+more point dipoles connected to other spheroids or ellipsoids,
-particles built from line segments (2d) or triangles (3d), and
+irregular particles built from line segments (2d) or triangles (3d),
-coarse-grain models of nano or colloidal particles consisting of a
+and coarse-grain models of nano or colloidal particles consisting of a
-small number of constituent particles.  Note that the :doc:`fix shake <fix_shake>` command can also be used to rigidify small
+small number of constituent particles.  Note that the :doc:`fix shake
-molecules of 2, 3, or 4 atoms, e.g. water molecules.  That fix treats
+<fix_shake>` command can also be used to rigidify small molecules of
-the constituent atoms as point masses.
+2, 3, or 4 atoms, e.g. water molecules.  That fix treats the
+constituent atoms as point masses.
 
 These fixes also update the positions and velocities of the atoms in
 each rigid body via time integration, in the NVE, NVT, NPT, or NPH
@@ -212,13 +213,14 @@ processors when ghost atom info is accumulated.
 
 .. note::
 
-   To use the *rigid/small* styles the ghost atom cutoff must be
+   To use the *rigid/small* styles the ghost atom cutoff must be large
-   large enough to span the distance between the atom that owns the body
+   enough to span the distance between the atom that owns the body and
-   and every other atom in the body.  This distance value is printed out
+   every other atom in the body.  This distance value is printed out
-   when the rigid bodies are defined.  If the
+   when the rigid bodies are defined.  If the :doc:`pair_style
-   :doc:`pair_style <pair_style>` cutoff plus neighbor skin does not span
+   <pair_style>` cutoff plus neighbor skin does not span this
-   this distance, then you should use the :doc:`comm_modify cutoff <comm_modify>` command with a setting epsilon larger than
+   distance, then you should use the :doc:`comm_modify cutoff
-   the distance.
+   <comm_modify>` command with a setting epsilon larger than the
+   distance.
 
 Which of the two variants is faster for a particular problem is hard
 to predict.  The best way to decide is to perform a short test run.
@@ -229,49 +231,54 @@ differences may accumulate to produce divergent trajectories.
 .. note::
 
    You should not update the atoms in rigid bodies via other
-   time-integration fixes (e.g. :doc:`fix nve <fix_nve>`, :doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, :doc:`fix move <fix_move>`),
+   time-integration fixes (e.g. :doc:`fix nve <fix_nve>`, :doc:`fix
-   or you will have conflicting updates to positions and velocities
+   nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, :doc:`fix move
-   resulting in unphysical behavior in most cases. When performing a hybrid
+   <fix_move>`), or you will have conflicting updates to positions and
-   simulation with some atoms in rigid bodies, and some not, a separate
+   velocities resulting in unphysical behavior in most cases. When
-   time integration fix like :doc:`fix nve <fix_nve>` or :doc:`fix nvt <fix_nh>` should be used for the non-rigid particles.
+   performing a hybrid simulation with some atoms in rigid bodies, and
+   some not, a separate time integration fix like :doc:`fix nve
+   <fix_nve>` or :doc:`fix nvt <fix_nh>` should be used for the
+   non-rigid particles.
 
 .. note::
 
-   These fixes are overkill if you simply want to hold a collection
+   These fixes are overkill if you simply want to hold a collection of
-   of atoms stationary or have them move with a constant velocity.  A
+   atoms stationary or have them move with a constant velocity.  A
-   simpler way to hold atoms stationary is to not include those atoms in
+   simpler way to hold atoms stationary is to not include those atoms
-   your time integration fix.  E.g. use "fix 1 mobile nve" instead of
+   in your time integration fix.  E.g. use "fix 1 mobile nve" instead
-   "fix 1 all nve", where "mobile" is the group of atoms that you want to
+   of "fix 1 all nve", where "mobile" is the group of atoms that you
-   move.  You can move atoms with a constant velocity by assigning them
+   want to move.  You can move atoms with a constant velocity by
-   an initial velocity (via the :doc:`velocity <velocity>` command),
+   assigning them an initial velocity (via the :doc:`velocity
-   setting the force on them to 0.0 (via the :doc:`fix setforce <fix_setforce>` command), and integrating them as usual
+   <velocity>` command), setting the force on them to 0.0 (via the
-   (e.g. via the :doc:`fix nve <fix_nve>` command).
+   :doc:`fix setforce <fix_setforce>` command), and integrating them
+   as usual (e.g. via the :doc:`fix nve <fix_nve>` command).
 
 .. warning::
 
-   The aggregate properties of each rigid body are
+   The aggregate properties of each rigid body are calculated at the
-   calculated at the start of a simulation run and are maintained in
+   start of a simulation run and are maintained in internal data
-   internal data structures. The properties include the position and
+   structures. The properties include the position and velocity of the
-   velocity of the center-of-mass of the body, its moments of inertia, and
+   center-of-mass of the body, its moments of inertia, and its angular
-   its angular momentum.  This is done using the properties of the
+   momentum.  This is done using the properties of the constituent
-   constituent atoms of the body at that point in time (or see the *infile*
+   atoms of the body at that point in time (or see the *infile*
-   keyword option).  Thereafter, changing these properties of individual
+   keyword option).  Thereafter, changing these properties of
-   atoms in the body will have no effect on a rigid body's dynamics, unless
+   individual atoms in the body will have no effect on a rigid body's
-   they effect any computation of per-atom forces or torques. If the
+   dynamics, unless they effect any computation of per-atom forces or
-   keyword *reinit* is set to *yes* (the default), the rigid body data
+   torques. If the keyword *reinit* is set to *yes* (the default), the
-   structures will be recreated at the beginning of each *run* command;
+   rigid body data structures will be recreated at the beginning of
-   if the keyword *reinit* is set to *no*, the rigid body data structures
+   each *run* command; if the keyword *reinit* is set to *no*, the
-   will be built only at the very first *run* command and maintained for
+   rigid body data structures will be built only at the very first
-   as long as the rigid fix is defined. For example, you might think you
+   *run* command and maintained for as long as the rigid fix is
-   could displace the atoms in a body or add a large velocity to each atom
+   defined. For example, you might think you could displace the atoms
-   in a body to make it move in a desired direction before a second run is
+   in a body or add a large velocity to each atom in a body to make it
-   performed, using the :doc:`set <set>` or
+   move in a desired direction before a second run is performed, using
-   :doc:`displace_atoms <displace_atoms>` or :doc:`velocity <velocity>`
+   the :doc:`set <set>` or :doc:`displace_atoms <displace_atoms>` or
-   commands.  But these commands will not affect the internal attributes
+   :doc:`velocity <velocity>` commands.  But these commands will not
-   of the body unless *reinit* is set to *yes*\ . With *reinit* set to *no*
+   affect the internal attributes of the body unless *reinit* is set
-   (or using the *infile* option, which implies *reinit* *no*\ ) the position
+   to *yes*\ . With *reinit* set to *no* (or using the *infile*
-   and velocity of individual atoms in the body will be reset when time
+   option, which implies *reinit* *no*\ ) the position and velocity of
-   integration starts again.
+   individual atoms in the body will be reset when time integration
+   starts again.
 
 ----------
 
@@ -316,17 +323,17 @@ to be part of rigid bodies.
 
 .. note::
 
-   To compute the initial center-of-mass position and other
+   To compute the initial center-of-mass position and other properties
-   properties of each rigid body, the image flags for each atom in the
+   of each rigid body, the image flags for each atom in the body are
-   body are used to "unwrap" the atom coordinates.  Thus you must ensure
+   used to "unwrap" the atom coordinates.  Thus you must ensure that
-   that these image flags are consistent so that the unwrapping creates a
+   these image flags are consistent so that the unwrapping creates a
    valid rigid body (one where the atoms are close together),
-   particularly if the atoms in a single rigid body straddle a periodic
+   particularly if the atoms in a single rigid body straddle a
-   boundary.  This means the input data file or restart file must define
+   periodic boundary.  This means the input data file or restart file
-   the image flags for each atom consistently or that you have used the
+   must define the image flags for each atom consistently or that you
-   :doc:`set <set>` command to specify them correctly.  If a dimension is
+   have used the :doc:`set <set>` command to specify them correctly.
-   non-periodic then the image flag of each atom must be 0 in that
+   If a dimension is non-periodic then the image flag of each atom
-   dimension, else an error is generated.
+   must be 0 in that dimension, else an error is generated.
 
 The *force* and *torque* keywords discussed next are only allowed for
 the *rigid* styles.
@@ -362,12 +369,13 @@ settings from the final keyword are used.
 
 .. note::
 
-   For computational efficiency, you may wish to turn off pairwise
+   For computational efficiency, you may wish to turn off pairwise and
-   and bond interactions within each rigid body, as they no longer
+   bond interactions within each rigid body, as they no longer
-   contribute to the motion.  The :doc:`neigh_modify exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
+   contribute to the motion.  The :doc:`neigh_modify exclude
-   commands are used to do this.  If the rigid bodies have strongly
+   <neigh_modify>` and :doc:`delete_bonds <delete_bonds>` commands are
-   overlapping atoms, you may need to turn off these interactions to
+   used to do this.  If the rigid bodies have strongly overlapping
-   avoid numerical problems due to large equal/opposite intra-body forces
+   atoms, you may need to turn off these interactions to avoid
+   numerical problems due to large equal/opposite intra-body forces
    swamping the contribution of small inter-body forces.
 
 For computational efficiency, you should typically define one fix
@@ -379,7 +387,8 @@ is more expensive.
 
 The constituent particles within a rigid body can be point particles
 (the default in LAMMPS) or finite-size particles, such as spheres or
-ellipsoids or line segments or triangles.  See the :doc:`atom_style sphere and ellipsoid and line and tri <atom_style>` commands for more
+ellipsoids or line segments or triangles.  See the :doc:`atom_style
+sphere and ellipsoid and line and tri <atom_style>` commands for more
 details on these kinds of particles.  Finite-size particles contribute
 differently to the moment of inertia of a rigid body than do point
 particles.  Finite-size particles can also experience torque (e.g. due
@@ -389,7 +398,8 @@ orientation.  These contributions are accounted for by these fixes.
 Forces between particles within a body do not contribute to the
 external force or torque on the body.  Thus for computational
 efficiency, you may wish to turn off pairwise and bond interactions
-between particles within each rigid body.  The :doc:`neigh_modify exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
+between particles within each rigid body.  The :doc:`neigh_modify
+exclude <neigh_modify>` and :doc:`delete_bonds <delete_bonds>`
 commands are used to do this.  For finite-size particles this also
 means the particles can be highly overlapped when creating the rigid
 body.
@@ -401,16 +411,17 @@ perform constant NVE time integration.  They are referred to below as
 the 4 NVE rigid styles.  The only difference is that the *rigid* and
 *rigid/small* styles use an integration technique based on Richardson
 iterations.  The *rigid/nve* and *rigid/small/nve* styles uses the
-methods described in the paper by :ref:`Miller <Miller3>`, which are thought
+methods described in the paper by :ref:`Miller <Miller3>`, which are
-to provide better energy conservation than an iterative approach.
+thought to provide better energy conservation than an iterative
+approach.
 
 The *rigid/nvt* and *rigid/nvt/small* styles performs constant NVT
 integration using a Nose/Hoover thermostat with chains as described
-originally in :ref:`(Hoover) <Hoover>` and :ref:`(Martyna) <Martyna2>`, which
+originally in :ref:`(Hoover) <Hoover>` and :ref:`(Martyna)
-thermostats both the translational and rotational degrees of freedom
+<Martyna2>`, which thermostats both the translational and rotational
-of the rigid bodies.  They are referred to below as the 2 NVT rigid
+degrees of freedom of the rigid bodies.  They are referred to below as
-styles.  The rigid-body algorithm used by *rigid/nvt* is described in
+the 2 NVT rigid styles.  The rigid-body algorithm used by *rigid/nvt*
-the paper by :ref:`Kamberaj <Kamberaj>`.
+is described in the paper by :ref:`Kamberaj <Kamberaj>`.
 
 The *rigid/npt*, *rigid/nph*, *rigid/npt/small*, and *rigid/nph/small*
 styles perform constant NPT or NPH integration using a Nose/Hoover
@@ -436,12 +447,12 @@ The target pressures for each of the 6 components of the stress tensor
 can be specified independently via the *x*, *y*, *z* keywords, which
 correspond to the 3 simulation box dimensions.  For each component,
 the external pressure or tensor component at each timestep is a ramped
-value during the run from *Pstart* to *Pstop*\ . If a target pressure is
+value during the run from *Pstart* to *Pstop*\ . If a target pressure
-specified for a component, then the corresponding box dimension will
+is specified for a component, then the corresponding box dimension
-change during a simulation.  For example, if the *y* keyword is used,
+will change during a simulation.  For example, if the *y* keyword is
-the y-box length will change.  A box dimension will not change if that
+used, the y-box length will change.  A box dimension will not change
-component is not specified, although you have the option to change
+if that component is not specified, although you have the option to
-that dimension via the :doc:`fix deform <fix_deform>` command.
+change that dimension via the :doc:`fix deform <fix_deform>` command.
 
 For all barostat keywords, the *Pdamp* parameter operates like the
 *Tdamp* parameter, determining the time scale on which pressure is
@@ -525,11 +536,11 @@ discussed below.
 
 The *langevin* keyword applies a Langevin thermostat to the constant
 NVE time integration performed by any of the 4 NVE rigid styles:
-*rigid*, *rigid/nve*, *rigid/small*, *rigid/small/nve*\ .  It cannot be
+*rigid*, *rigid/nve*, *rigid/small*, *rigid/small/nve*\ .  It cannot
-used with the 2 NVT rigid styles: *rigid/nvt*, *rigid/small/nvt*\ .  The
+be used with the 2 NVT rigid styles: *rigid/nvt*, *rigid/small/nvt*\ .
-desired temperature at each timestep is a ramped value during the run
+The desired temperature at each timestep is a ramped value during the
-from *Tstart* to *Tstop*\ .  The *Tdamp* parameter is specified in time
+run from *Tstart* to *Tstop*\ .  The *Tdamp* parameter is specified in
-units and determines how rapidly the temperature is relaxed.  For
+time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (:math:`\tau` or fs or ps - see the
 :doc:`units <units>` command).  The random # *seed* must be a positive
@@ -564,29 +575,30 @@ used.  *Tchain* is the number of thermostats in the Nose Hoover chain.
 This value, along with *Tdamp* can be varied to dampen undesirable
 oscillations in temperature that can occur in a simulation.  As a rule
 of thumb, increasing the chain length should lead to smaller
-oscillations. The keyword *pchain* specifies the number of
+oscillations. The keyword *pchain* specifies the number of thermostats
-thermostats in the chain thermostatting the barostat degrees of
+in the chain thermostatting the barostat degrees of freedom.
-freedom.
 
 .. note::
 
    There are alternate ways to thermostat a system of rigid bodies.
-   You can use :doc:`fix langevin <fix_langevin>` to treat the individual
+   You can use :doc:`fix langevin <fix_langevin>` to treat the
-   particles in the rigid bodies as effectively immersed in an implicit
+   individual particles in the rigid bodies as effectively immersed in
-   solvent, e.g. a Brownian dynamics model.  For hybrid systems with both
+   an implicit solvent, e.g. a Brownian dynamics model.  For hybrid
-   rigid bodies and solvent particles, you can thermostat only the
+   systems with both rigid bodies and solvent particles, you can
-   solvent particles that surround one or more rigid bodies by
+   thermostat only the solvent particles that surround one or more
-   appropriate choice of groups in the compute and fix commands for
+   rigid bodies by appropriate choice of groups in the compute and fix
-   temperature and thermostatting.  The solvent interactions with the
+   commands for temperature and thermostatting.  The solvent
-   rigid bodies should then effectively thermostat the rigid body
+   interactions with the rigid bodies should then effectively
-   temperature as well without use of the Langevin or Nose/Hoover options
+   thermostat the rigid body temperature as well without use of the
-   associated with the fix rigid commands.
+   Langevin or Nose/Hoover options associated with the fix rigid
+   commands.
 
 ----------
 
 The *mol* keyword can only be used with the *rigid/small* styles.  It
-must be used when other commands, such as :doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add rigid
+must be used when other commands, such as :doc:`fix deposit
-bodies on-the-fly during a simulation.  You specify a *template-ID*
+<fix_deposit>` or :doc:`fix pour <fix_pour>`, add rigid bodies
+on-the-fly during a simulation.  You specify a *template-ID*
 previously defined using the :doc:`molecule <molecule>` command, which
 reads a file that defines the molecule.  You must use the same
 *template-ID* that the other fix which is adding rigid bodies uses.
@@ -670,16 +682,16 @@ cross periodic boundaries during the simulation.
 
 .. note::
 
-   If you use the *infile* or *mol* keywords and write restart
+   If you use the *infile* or *mol* keywords and write restart files
-   files during a simulation, then each time a restart file is written,
+   during a simulation, then each time a restart file is written, the
-   the fix also write an auxiliary restart file with the name
+   fix also write an auxiliary restart file with the name rfile.rigid,
-   rfile.rigid, where "rfile" is the name of the restart file,
+   where "rfile" is the name of the restart file,
    e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
-   file is in the same format described above.  Thus it can be used in a
+   file is in the same format described above.  Thus it can be used in
-   new input script that restarts the run and re-specifies a rigid fix
+   a new input script that restarts the run and re-specifies a rigid
-   using an *infile* keyword and the appropriate filename.  Note that the
+   fix using an *infile* keyword and the appropriate filename.  Note
-   auxiliary file will contain one line for every rigid body, even if the
+   that the auxiliary file will contain one line for every rigid body,
-   original file only listed a subset of the rigid bodies.
+   even if the original file only listed a subset of the rigid bodies.
 
 If the system has rigid bodies with finite-size overlapping particles
 and the model uses the :doc:`fix gravity <fix_gravity>` command to
@@ -728,10 +740,11 @@ also accounted for by this fix.
 
 ----------
 
-If your simulation is a hybrid model with a mixture of rigid bodies and
+If your simulation is a hybrid model with a mixture of rigid bodies
-non-rigid particles (e.g. solvent) there are several ways these rigid
+and non-rigid particles (e.g. solvent) there are several ways these
-fixes can be used in tandem with :doc:`fix nve <fix_nve>`, :doc:`fix nvt
+rigid fixes can be used in tandem with :doc:`fix nve <fix_nve>`,
-<fix_nh>`, :doc:`fix npt <fix_nh>`, and :doc:`fix nph <fix_nh>`.
+:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, and :doc:`fix nph
+<fix_nh>`.
 
 If you wish to perform NVE dynamics (no thermostatting or
 barostatting), use one of 4 NVE rigid styles to integrate the rigid
@@ -741,14 +754,14 @@ particles.
 If you wish to perform NVT dynamics (thermostatting, but no
 barostatting), you can use one of the 2 NVT rigid styles for the rigid
 bodies, and any thermostatting fix for the non-rigid particles
-(:doc:`fix nvt <fix_nh>`, :doc:`fix langevin <fix_langevin>`, :doc:`fix
+(:doc:`fix nvt <fix_nh>`, :doc:`fix langevin <fix_langevin>`,
-temp/berendsen <fix_temp_berendsen>`).  You can also use one of the 4
+:doc:`fix temp/berendsen <fix_temp_berendsen>`).  You can also use one
-NVE rigid styles for the rigid bodies and thermostat them using
+of the 4 NVE rigid styles for the rigid bodies and thermostat them
-:doc:`fix langevin <fix_langevin>` on the group that contains all the
+using :doc:`fix langevin <fix_langevin>` on the group that contains
-particles in the rigid bodies.  The net force added by :doc:`fix
+all the particles in the rigid bodies.  The net force added by
-langevin <fix_langevin>` to each rigid body effectively thermostats its
+:doc:`fix langevin <fix_langevin>` to each rigid body effectively
-translational center-of-mass motion.  Not sure how well it does at
+thermostats its translational center-of-mass motion.  Not sure how
-thermostatting its rotational motion.
+well it does at thermostatting its rotational motion.
 
 If you wish to perform NPT or NPH dynamics (barostatting), you cannot
 use both :doc:`fix npt <fix_nh>` and the NPT or NPH rigid styles.  This
@@ -774,12 +787,12 @@ to the global pressure and the box is scaled the same by any of the
 barostatting fixes.
 
 You could even use the second and third options for a non-hybrid
-simulation consisting of only rigid bodies, assuming you give :doc:`fix
+simulation consisting of only rigid bodies, assuming you give
-npt <fix_nh>` an empty group, though it's an odd thing to do.  The
+:doc:`fix npt <fix_nh>` an empty group, though it's an odd thing to
-barostatting fixes (:doc:`fix npt <fix_nh>` and :doc:`fix press/berensen
+do.  The barostatting fixes (:doc:`fix npt <fix_nh>` and :doc:`fix
-<fix_press_berendsen>`) will monitor the pressure and change the box
+press/berensen <fix_press_berendsen>`) will monitor the pressure and
-dimensions, but not time integrate any particles.  The integration of
+change the box dimensions, but not time integrate any particles.  The
-the rigid bodies will be performed by fix rigid/nvt.
+integration of the rigid bodies will be performed by fix rigid/nvt.
 
 ----------
 
@@ -824,10 +837,10 @@ various :doc:`output commands <Howto_output>`.  The scalar value
 calculated by these fixes is "intensive".  The scalar is the current
 temperature of the collection of rigid bodies.  This is averaged over
 all rigid bodies and their translational and rotational degrees of
-freedom.  The translational energy of a rigid body is 1/2 m v\^2, where
+freedom.  The translational energy of a rigid body is 1/2 m v\^2,
-m = total mass of the body and v = the velocity of its center of mass.
+where m = total mass of the body and v = the velocity of its center of
-The rotational energy of a rigid body is 1/2 I w\^2, where I = the
+mass.  The rotational energy of a rigid body is 1/2 I w\^2, where I =
-moment of inertia tensor of the body and w = its angular velocity.
+the moment of inertia tensor of the body and w = its angular velocity.
 Degrees of freedom constrained by the *force* and *torque* keywords
 are removed from this calculation, but only for the *rigid* and
 *rigid/nve* fixes.

doc/src/labelmap.rst

@@ -43,7 +43,8 @@ The label map can also be defined by the :doc:`read_data <read_data>`
 command when it reads these sections in a data file: Atom Type Labels,
 Bond Type Labels, etc.  See the :doc:`Howto type labels
 <Howto_type_labels>` doc page for a general discussion of how type
-labels can be used.
+labels can be used.  See :ref:`(Gissinger) <Typelabel>` for a discussion
+of the type label implementation in LAMMPS and its uses.
 
 Valid type labels can contain any alphanumeric character, but must not
 start with a number, a '#', or a '*' character.  They can contain other
@@ -98,3 +99,9 @@ Default
 """""""
 
 none
+
+-----------
+
+.. _Typelabel:
+
+**(Gissinger)** J. R. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. S. Karls, A. Stukowski, W. Im, H. Heinz, A. Kohlmeyer, and E. B. Tadmor, J Phys Chem B, 128, 3282-3297 (2024).

doc/src/lattice.rst

@@ -19,7 +19,7 @@ Syntax
        scale = lattice constant in distance units (for all other units)
 
 * zero or more keyword/value pairs may be appended
-* keyword = *origin* or *orient* or *spacing* or *a1* or *a2* or *a3* or *basis*
+* keyword = *origin* or *orient* or *spacing* or *a1* or *a2* or *a3* or *basis* or *triclinic/general*
 
   .. parsed-literal::
 
@@ -34,6 +34,7 @@ Syntax
          x,y,z = primitive vector components that define unit cell
        *basis* values = x y z
          x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1)
+       *triclinic/general* values = no values
 
 Examples
 """"""""
@@ -44,7 +45,7 @@ Examples
    lattice hex 0.85
    lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
    lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
-                       basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
+                       basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 triclinic/general
    lattice none 2.0
 
 Description
@@ -129,10 +130,13 @@ and a3 are 3 orthogonal unit vectors (edges of a unit cube).  But you
 can specify them to be of any length and non-orthogonal to each other,
 so that they describe a tilted parallelepiped.  Via the *basis*
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
-are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
+are fractional coordinates (0.0 <= x,y,z < 1.0).  For 2d simulations,
-x of a basis atom within the unit cell is thus a linear combination of
+the fractional z coordinate for any basis atom must be 0.0.
-the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
+
-where bx,by,bz are the 3 values specified for the *basis* keyword.
+The position vector x of a basis atom within the unit cell is a linear
+combination of the unit cell's 3 edge vectors, i.e. x = bx a1 + by
+a2 + bz a3, where bx,by,bz are the 3 values specified for the *basis*
+keyword.
 
 ----------
 
@@ -168,18 +172,21 @@ The *origin* option specifies how the unit cell will be shifted or
 translated when mapping it into the simulation box.  The x,y,z values
 are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
 by a fraction of the lattice spacing in each dimension.  The meaning
-of "lattice spacing" is discussed below.
+of "lattice spacing" is discussed below.  For 2d simulations, the
+*origin* z value must be 0.0.
 
 The *orient* option specifies how the unit cell will be rotated when
 mapping it into the simulation box.  The *dim* argument is one of the
 3 coordinate axes in the simulation box.  The other 3 arguments are
 the crystallographic direction in the lattice that you want to orient
 along that axis, specified as integers.  E.g. "orient x 2 1 0" means
-the x-axis in the simulation box will be the [210] lattice
+the x-axis in the simulation box will be the [210] lattice direction,
-direction, and similarly for y and z.  The 3 lattice directions you
+and similarly for y and z.  The 3 lattice directions you specify do
-specify do not have to be unit vectors, but they must be mutually
+not have to be unit vectors, but they must be mutually orthogonal and
-orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
+obey the right-hand rule, i.e. (X cross Y) points in the Z direction.
-the Z direction.
+For 2d simulations, the *orient* x and y vectors must define 0 for
+their 3rd component.  Similarly the *orient* z vector must define 0
+for its 1st and 2nd components.
 
 .. note::
 
@@ -193,6 +200,59 @@ the Z direction.
 
 ----------
 
+The *triclinic/general* option specifies that the defined lattice is
+for use with a general triclinic simulation box, as opposed to an
+orthogonal or restricted triclinic box.  The :doc:`Howto triclinic
+<Howto_triclinic>` doc page explains all 3 kinds of simulation boxes
+LAMMPS supports.
+
+If this option is specified, a *custom* lattice style must be used.
+The *a1*, *a2*, *a3* vectors should define the edge vectors of a
+single unit cell of the lattice with one or more basis atoms.  They
+edge vectors can be arbitrary so long as they are non-zero, distinct,
+and not co-planar.  In addition, they must define a right-handed
+system, such that (*a1* cross *a2*) points in the direction of *a3*.
+Note that a left-handed system can be converted to a right-handed
+system by simply swapping the order of any pair of the *a1*, *a2*,
+*a3* vectors.  For 2d simulations, the *a3* vector must be specified
+as (0.0,0.0,1.0), which is its default value.
+
+If this option is used, the *origin* and *orient* settings must have
+their default values.  Namely (0.0,0.0,0.0) for the *origin* and
+(100), (010), (001) for the *orient* vectors.
+
+The :doc:`create_box <create_box>` command can be used to create a
+general triclinic box that replicates the *a1*, *a2*, *a3* unit cell
+vectors in each direction to create the 3 arbitrary edge vectors of
+the overall simulation box.  It requires a lattice with the
+*triclinic/general* option.
+
+Likewise, the :doc:`create_atoms <create_atoms>` command can be used
+to add atoms (or molecules) to a general triclinic box which lie on
+the lattice points defined by *a1*, *a2*, *a3* and the unit cell basis
+atoms.  To do this, it also requires a lattice with the
+*triclinic/general* option.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic lattices and
+   simulation boxes as a convenience for users who may be converting
+   data from solid-state crystallographic representations or from DFT
+   codes for input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box and per-atom information (e.g. coordinates, velocities)
+   defined by the :doc:`create_box <create_box>` and
+   :doc:`create_atoms <create_atoms>` commands are converted from
+   general to restricted triclinic form when the two commands are
+   invoked.  It also means that any other commands which use lattice
+   spacings from this command (e.g. the region command), will be
+   operating on a restricted triclinic simulation box, even if the
+   *triclinic/general* option was used to define the lattice.  See the
+   next section for details.
+
+----------
+
 Several LAMMPS commands have the option to use distance units that are
 inferred from "lattice spacings" in the x,y,z box directions.
 E.g. the :doc:`region <region>` command can create a block of size
@@ -216,6 +276,18 @@ coordinates of the 8 corner points of the modified unit cell (4 in
 2d).  Similarly, the Y and Z lattice spacings are defined as the
 difference in the min/max of the y and z coordinates.
 
+.. note::
+
+   If the *triclinic/general* option is specified, the unit cell
+   defined by *a1*, *a2*, *a3* edge vectors is first converted to a
+   restricted triclinic orientation, which is a rotation operation.
+   The min/max extent of the 8 corner points is then determined, as
+   described in the preceding paragraph, to set the lattice
+   spacings. As explained for the *triclinic/general* option above,
+   this is because any use of the lattice spacings by other commands
+   will be for a restricted triclinic simulation box, not a general
+   triclinic box.
+
 Note that if the unit cell is orthogonal with axis-aligned edges (no
 rotation via the *orient* keyword), then the lattice spacings in each
 dimension are simply the scale factor (described above) multiplied by

doc/src/pair_eam.rst

@@ -140,6 +140,21 @@ The OpenKIM Project at
 provides EAM potentials that can be used directly in LAMMPS with the
 :doc:`kim command <kim_commands>` interface.
 
+.. warning::
+
+   The EAM potential files tabulate the embedding energy as a function
+   of the local electron density :math:`\rho`.  When atoms get too
+   close, this electron density may exceed the range for which the
+   embedding energy was tabulated for.  To avoid crashes, LAMMPS will
+   assume a linearly increasing embedding energy for electron densities
+   beyond the maximum tabulated value.  LAMMPS will print a warning when
+   this happens.  It may be acceptable at the beginning of an
+   equilibration (e.g. when using randomized coordinates) but would be a
+   big concern for accuracy if it happens during production runs.  The
+   EAM potential file triggering the warning during production is thus
+   not a good choice, and the EAM model in general not likely a good
+   model for the kind of system under investigation.
+
 ----------
 
 For style *eam*, potential values are read from a file that is in the

doc/src/pair_mliap.rst

@@ -22,7 +22,7 @@ Syntax
          style = *linear* or *quadratic* or *nn* or *mliappy*
          filename = name of file containing model definitions
        *descriptor* values = style filename
-         style = *sna* or *so3*
+         style = *sna* or *so3* or *ace*
          filename = name of file containing descriptor definitions
        *unified* values = filename ghostneigh_flag
          filename = name of file containing serialized unified Python object
@@ -36,6 +36,7 @@ Examples
    pair_style mliap model linear InP.mliap.model descriptor sna InP.mliap.descriptor
    pair_style mliap model quadratic W.mliap.model descriptor sna W.mliap.descriptor
    pair_style mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
+   pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
    pair_style mliap unified mliap_unified_lj_Ar.pkl 0
    pair_coeff * * In P
 
@@ -49,8 +50,8 @@ quantities that characterize the atomic positions (*descriptor*).
 
 By defining *model* and *descriptor* separately, it is possible to use
 many different models with a given descriptor, or many different
-descriptors with a given model.  The pair style currently supports only
+descriptors with a given model.  The pair style currently supports *sna*,
-*sna* and *so3* descriptor styles, but it is straightforward to add new
+*so3* and *ace* descriptor styles, but it is straightforward to add new
 descriptor styles.  By using the *unified* keyword, it is possible to
 define a Python model that combines functionalities of both *model* and
 *descriptor*.
@@ -72,6 +73,26 @@ the smooth SO(3) power spectrum with the explicit inclusion of a radial
 basis :ref:`(Bartok) <Bartok2013>` and :ref:`(Zagaceta) <Zagaceta2020>`.
 The available models are *linear* and *nn*.
 
+.. versionadded:: TBD
+
+The descriptor style *ace* is a class of highly general atomic
+descriptors, atomic cluster expansion descriptors (ACE) from
+:ref:`(Drautz) <Drautz19>`, that include a radial basis, an angular
+basis, and bases for other variables (such as chemical species) if
+relevant. In descriptor style *ace*, the *ace* descriptors may be
+defined up to an arbitrary body order. This descriptor style is the same
+as that used in :doc:`pair_style pace <pair_pace>` and :doc:`compute
+pace <compute_pace>`.  The available models with *ace* in ML-IAP are
+*linear* and *mliappy*.  The *ace* descriptors and models require
+building LAMMPS with the ML-PACE package (see below).  The *mliappy*
+model style may be used with *ace* descriptors, but it requires that
+LAMMPS is also built with the PYTHON package.  As with other model
+styles, the *mliappy* model style can be used to couple arbitrary python
+models that use the *ace* descriptors such as Pytorch NNs.  Note that
+*ALL* mliap model styles with *ace* descriptors require that descriptors
+and hyperparameters are supplied in a `.yace` or `.ace` file, similar to
+:doc:`compute pace <compute_pace>`.
+
 The pair_style *mliap* command must be followed by two keywords *model*
 and *descriptor* in either order, or the one keyword *unified*.  A
 single *pair_coeff* command is also required.  The first 2 arguments
@@ -136,7 +157,7 @@ The detail of *nn* module implementation can be found at :ref:`(Yanxon) <Yanxon2
    the mliap-specific python module that is built into LAMMPS.
 
 The *descriptor* keyword is followed by a descriptor style, and additional arguments.
-Currently two descriptor styles are available: *sna* and *so3*.
+Currently three descriptor styles are available: *sna*, *so3*, and *ace*.
 
 - *sna* indicates the bispectrum component descriptors used by the Spectral
   Neighbor Analysis Potential (SNAP) potentials of :doc:`pair_style snap
@@ -148,6 +169,16 @@ Currently two descriptor styles are available: *sna* and *so3*.
 - *so3* indicated the power spectrum component descriptors. A single additional
   argument specifies the descriptor filename containing the parameters and setting.
 
+- *ace* indicates the atomic cluster expansion (ACE) descriptors. A single
+  additional argument specifies the filename containing parameters, settings, and
+  definitions of the ace descriptors (through tabulated basis function indices and
+  corresponding generalized Clebsch-Gordan coefficients) in the ctilde file format,
+  e.g. in the potential file format with `*.ace` or `*.yace` extensions from
+  :doc:`pair_style pace <pair_pace>`. Note that unlike the potential file, the
+  Clebsch-Gordan coefficients in the descriptor file supplied should *NOT* be
+  multiplied by linear or square root embedding terms.
+
+
 The SNAP descriptor file closely follows the format of the
 :doc:`pair_style snap <pair_snap>` parameter file.  The file can contain
 blank and comment lines (start with #) anywhere. Each non-blank
@@ -169,6 +200,24 @@ contains a few more arguments (e.g., *nmax* and *alpha*). The preparation
 of SO3 descriptor and model files can be done with the
 `Pyxtal_FF <https://github.com/qzhu2017/PyXtal_FF>`_ package.
 
+The ACE descriptor file differs from the SNAP and SO3 files. It more
+closely resembles the potential file format for linear or square-root
+embedding ACE potentials used in the :doc:`pair_style pace <pair_pace>`.
+As noted above, the key difference is that the Clebsch-Gordan
+coefficients in the descriptor file with *mliap descriptor ace* are
+*NOT* multiplied by linear or square root embedding terms.  In other
+words,the model is separated from the descriptor definitions and
+hyperparameters.  In :doc:`pair_style pace <pair_pace>`, they are
+combined.  The ACE descriptor files required by *mliap* are generated
+automatically in `FitSNAP <https://github.com/FitSNAP/FitSNAP>`_ during
+linear, pytorch, etc. ACE model fitting. Additional tools are provided
+there to prepare *ace* descriptor files and hyperparameters before model
+fitting.  The *ace* descriptor files can also be extracted from ACE
+model fits in `python-ace. <https://github.com/ICAMS/python-ace>`_.  It
+is important to note that order of the types listed in :doc:`pair_coeff
+<pair_coeff>` must match the order of the elements/types listed in the
+ACE descriptor file for all *mliap* styles when using *ace* descriptors.
+
 See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
 to specify the path for these *model* and *descriptor* files.
 
@@ -245,7 +294,10 @@ This pair style is part of the ML-IAP package.  It is only enabled if
 LAMMPS was built with that package. In addition, building LAMMPS with
 the ML-IAP package requires building LAMMPS with the ML-SNAP package.
 The *mliappy* model requires building LAMMPS with the PYTHON package.
-See the :doc:`Build package <Build_package>` page for more info.
+The *ace* descriptor requires building LAMMPS with the ML-PACE package.
+See the :doc:`Build package <Build_package>` page for more info. Note
+that `pair_mliap/kk` acceleration will *not* invoke the `kk`
+accelerated variants of SNAP or ACE descriptors.
 
 
 Related commands
@@ -271,5 +323,3 @@ none
 .. _Yanxon2020:
 
 **(Yanxon2020)** Yanxon, Zagaceta, Tang, Matteson, Zhu, Mach. Learn.: Sci. Technol. 2, 027001 (2020).
-
-

doc/src/read_data.rst

@@ -63,11 +63,16 @@ Description
 
 Read in a data file containing information LAMMPS needs to run a
 simulation.  The file can be ASCII text or a gzipped text file
-(detected by a .gz suffix).  This is one of 3 ways to specify initial
+(detected by a .gz suffix).
-atom coordinates; see the :doc:`read_restart <read_restart>` and
+
-:doc:`create_atoms <create_atoms>` commands for alternative methods.
+This is one of 3 ways to specify the simulation box: see the
-Also see the explanation of the :doc:`-restart command-line switch
+:doc:`create_box <create_box>` and :doc:`read_restart <read_restart>`
-<Run_options>` which can convert a restart file to a data file.
+and commands for alternative methods.  It is also one of 3 ways to
+specify initial atom coordinates: see the :doc:`create_atoms
+<create_atoms>` and :doc:`read_restart <read_restart>` and commands
+for alternative methods.  Also see the explanation of the
+:doc:`-restart command-line switch <Run_options>` which can convert a
+restart file to a data file.
 
 This command can be used multiple times to add new atoms and their
 properties to an existing system by using the *add*, *offset*, and
@@ -122,37 +127,55 @@ keyword must be used.
 
 .. note::
 
-   The simulation box size (xlo to xhi, ylo to yhi, zlo to zhi) in
+   If the first read_data command defined an orthogonal or restricted
-   the new data file will be merged with the existing simulation box to
+   triclinic or general triclinic simulation box (see the sub-section
-   create a large enough box in each dimension to contain both the
+   below on header keywords), then subsequent data files must define
-   existing and new atoms.  Each box dimension never shrinks due to this
+   the same kind of simulation box.  For orthogonal boxes, the new box
-   merge operation, it only stays the same or grows. Care must be used if
+   can be a different size; see the next Note.  For a restricted
-   you are growing the existing simulation box in a periodic dimension.
+   triclinic box, the 3 new tilt factors ("xy xz yz" keyword) must
-   If there are existing atoms with bonds that straddle that periodic
+   have the same values as in the original data file.  For a general
-   boundary, then the atoms may become far apart if the box size grows.
+   triclinic box, the new avec, bvec, cvec, and "abc origin" keywords
-   This will separate the atoms in the bond, which can lead to "lost"
+   must have the same values in the original data file.  files.  Also
-   bond atoms or bad dynamics.
+   the *shift* keyword cannot be used in subsequent read_data commands
+   for a general triclinic box.
+
+.. note::
+
+   For orthogonal boxes, the simulation box size in the new data file
+   will be merged with the existing simulation box to create a large
+   enough box in each dimension to contain both the existing and new
+   atoms.  Each box dimension never shrinks due to this merge
+   operation, it only stays the same or grows.  Care must be used if
+   you are growing the existing simulation box in a periodic
+   dimension.  If there are existing atoms with bonds that straddle
+   that periodic boundary, then the atoms may become far apart if the
+   box size grows.  This will separate the atoms in the bond, which
+   can lead to "lost" bond atoms or bad dynamics.
 
 The three choices for the *add* argument affect how the atom IDs and
-molecule IDs of atoms in the data file are treated.  If *append* is
+molecule IDs of atoms in the data file are treated.
-specified, atoms in the data file are added to the current system,
+
-with their atom IDs reset so that an atom-ID = M in the data file
+If *append* is specified, atoms in the data file are added to the
-becomes atom-ID = N+M, where N is the largest atom ID in the current
+current system, with their atom IDs reset so that an atom-ID = M in
-system.  This rule is applied to all occurrences of atom IDs in the
+the data file becomes atom-ID = N+M, where N is the largest atom ID in
-data file, e.g. in the Velocity or Bonds section. This is also done
+the current system.  This rule is applied to all occurrences of atom
-for molecule IDs, if the atom style does support molecule IDs or
+IDs in the data file, e.g. in the Velocity or Bonds section. This is
-they are enabled via fix property/atom. If *IDoffset* is specified,
+also done for molecule IDs, if the atom style does support molecule
-then *IDoffset* is a numeric value is given, e.g. 1000, so that an
+IDs or they are enabled via fix property/atom.
-atom-ID = M in the data file becomes atom-ID = 1000+M. For systems
+
-with enabled molecule IDs, another numerical argument *MOLoffset*
+If *IDoffset* is specified, then *IDoffset* is a numeric value is
-is required representing the equivalent offset for molecule IDs.
+given, e.g. 1000, so that an atom-ID = M in the data file becomes
-If *merge* is specified, the data file atoms
+atom-ID = 1000+M. For systems with enabled molecule IDs, another
-are added to the current system without changing their IDs.  They are
+numerical argument *MOLoffset* is required representing the equivalent
-assumed to merge (without duplication) with the currently defined
+offset for molecule IDs.
-atoms.  It is up to you to ensure there are no multiply defined atom
+
-IDs, as LAMMPS only performs an incomplete check that this is the case
+If *merge* is specified, the data file atoms are added to the current
-by ensuring the resulting max atom-ID >= the number of atoms. For
+system without changing their IDs.  They are assumed to merge (without
-molecule IDs, there is no check done at all.
+duplication) with the currently defined atoms.  It is up to you to
+ensure there are no multiply defined atom IDs, as LAMMPS only performs
+an incomplete check that this is the case by ensuring the resulting
+max atom-ID >= the number of atoms. For molecule IDs, there is no
+check done at all.
 
 The *offset* and *shift* keywords can only be used if the *add*
 keyword is also specified.
@@ -288,13 +311,16 @@ Format of the header of a data file
 """""""""""""""""""""""""""""""""""
 
 These are the recognized header keywords.  Header lines can come in
-any order.  The value(s) are read from the beginning of the line.
+any order.  Each keyword takes a single value unless noted in this
+list.  The value(s) are read from the beginning of the line.
 Thus the keyword *atoms* should be in a line like "1000 atoms"; the
 keyword *ylo yhi* should be in a line like "-10.0 10.0 ylo yhi"; the
 keyword *xy xz yz* should be in a line like "0.0 5.0 6.0 xy xz yz".
-All these settings have a default value of 0, except the lo/hi box
+
-size defaults are -0.5 and 0.5.  A line need only appear if the value
+All these settings have a default value of 0, except for the
-is different than the default.
+simulation box size settings; their defaults are explained below.  A
+keyword line need only appear if its value is different than the
+default.
 
 * *atoms* = # of atoms in system
 * *bonds* = # of bonds in system
@@ -315,81 +341,178 @@ is different than the default.
 * *lines* = # of line segments in system
 * *triangles* = # of triangles in system
 * *bodies* = # of bodies in system
-* *xlo xhi* = simulation box boundaries in x dimension
+* *xlo xhi* = simulation box boundaries in x dimension (2 values)
-* *ylo yhi* = simulation box boundaries in y dimension
+* *ylo yhi* = simulation box boundaries in y dimension (2 values)
-* *zlo zhi* = simulation box boundaries in z dimension
+* *zlo zhi* = simulation box boundaries in z dimension (2 values)
-* *xy xz yz* = simulation box tilt factors for triclinic system
+* *xy xz yz* = simulation box tilt factors for triclinic system (3 values)
+* *avec* = first edge vector of a general triclinic simulation box (3 values)
+* *bvec* = second edge vector of a general triclinic simulation box (3 values)
+* *cvec* = third edge vector of a general triclinic simulation box (3 values)
+* *abc origin* = origin of a general triclinic simulation box (3 values)
 
-The initial simulation box size is determined by the lo/hi settings.
+----------
-In any dimension, the system may be periodic or non-periodic; see the
-:doc:`boundary <boundary>` command.  When the simulation box is created
-it is also partitioned into a regular 3d grid of rectangular bricks,
-one per processor, based on the number of processors being used and
-the settings of the :doc:`processors <processors>` command.  The
-partitioning can later be changed by the :doc:`balance <balance>` or
-:doc:`fix balance <fix_balance>` commands.
 
-If the *xy xz yz* line does not appear, LAMMPS will set up an
+Header specification of the simulation box size and shape
-axis-aligned (orthogonal) simulation box.  If the line does appear,
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-LAMMPS creates a non-orthogonal simulation domain shaped as a
-parallelepiped with triclinic symmetry.  The parallelepiped has its
-"origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
-from the origin given by A = (xhi-xlo,0,0); B = (xy,yhi-ylo,0); C =
-(xz,yz,zhi-zlo).  *Xy,xz,yz* can be 0.0 or positive or negative values
-and are called "tilt factors" because they are the amount of
-displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.
 
-The tilt factors (xy,xz,yz) should not skew the box more than half the
+The last 8 keywords in the list of header keywords are for simulation
-distance of the corresponding parallel box length.  For example, if
+boxes of 3 kinds which LAMMPS supports:
-:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the :math:`x`
-box length is 10 and the :math:`xy` tilt factor must be between
-:math:`-5` and :math:`5`.  Similarly, both :math:`xz` and :math:`yz`
-must be between :math:`-(x_\text{hi}-x_\text{lo})/2` and
-:math:`+(y_\text{hi}-y_\text{lo})/2`.  Note that this is not a
-limitation, since if the maximum tilt factor is 5 (as in this example),
-then configurations with tilt :math:`= \dots, -15`, :math:`-5`,
-:math:`5`, :math:`15`, :math:`25, \dots` are all geometrically
-equivalent.  Simulations with large tilt factors will run inefficiently,
-since they require more ghost atoms and thus more communication.  With
-very large tilt factors, LAMMPS will eventually produce incorrect
-trajectories and stop with errors due to lost atoms or similar.
 
-See the :doc:`Howto triclinic <Howto_triclinic>` page for a
+* orthogonal box = faces are perpendicular to the xyz coordinate axes
-geometric description of triclinic boxes, as defined by LAMMPS, and
+* restricted triclinic box = a parallelepiped defined by 3 edge vectors oriented in a constrained manner
-how to transform these parameters to and from other commonly used
+* general triclinic box = a parallelepiped defined by 3 arbitrary edge vectors
-triclinic representations.
 
-When a triclinic system is used, the simulation domain should normally
+For restricted and general triclinic boxes, see the
-be periodic in the dimension that the tilt is applied to, which is
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a fuller
-given by the second dimension of the tilt factor (e.g. y for xy tilt).
+description than is given here.
-This is so that pairs of atoms interacting across that boundary will
-have one of them shifted by the tilt factor.  Periodicity is set by
-the :doc:`boundary <boundary>` command.  For example, if the xy tilt
-factor is non-zero, then the y dimension should be periodic.
-Similarly, the z dimension should be periodic if xz or yz is non-zero.
-LAMMPS does not require this periodicity, but you may lose atoms if
-this is not the case.
 
-Also note that if your simulation will tilt the box, e.g. via the
+The units of the values for all 8 keywords in in distance units; see
-:doc:`fix deform <fix_deform>` command, the simulation box must be setup
+the :doc:`units <units>` command for details.
-to be triclinic, even if the tilt factors are initially 0.0.  You can
-also change an orthogonal box to a triclinic box or vice versa by using
-the :doc:`change box <change_box>` command with its *ortho* and
-*triclinic* options.
 
-For 2d simulations, the *zlo zhi* values should be set to bound the z
+For all 3 kinds of simulation boxes, the system may be periodic or
-coords for atoms that appear in the file; the default of -0.5 0.5 is
+non-periodic in any dimension; see the :doc:`boundary <boundary>`
-valid if all z coords are 0.0.  For 2d triclinic simulations, the xz
+command for details.
-and yz tilt factors must be 0.0.
+
+When the simulation box is created by the read_data command, it is
+also partitioned into a regular 3d grid of subdomains, one per
+processor, based on the number of processors being used and the
+settings of the :doc:`processors <processors>` command.  For each kind
+of simulation box the subdomains have the same shape as the simulation
+box, i.e. smaller orthogonal bricks for orthogonal boxes, smaller
+parallelepipeds for triclinic boxes.  The partitioning can later be
+changed by the :doc:`balance <balance>` or :doc:`fix balance
+<fix_balance>` commands.
+
+For an orthogonal box, only the *xlo xhi*, *ylo yhi*, *zlo zhi*
+keywords are used.  They define the extent of the simulation box in
+each dimension so that the resulting edge vectors of an orthogonal box
+are:
+
+* **A** = (xhi-xlo,0,0)
+* **B** = (0,yhi-ylo,0)
+* **C** = (0,0,zhi-zlo)
+
+The origin (lower left corner) of the orthogonal box is at
+(xlo,ylo,zlo).  The default values for these 3 keywords are -0.5 and
+0.5 for each lo/hi pair.  For a 2d simulation, the zlo and zhi values
+must straddle zero.  The default zlo/zhi values do this, so that
+keyword is not needed in 2d.
+
+For a restricted triclinic box, the *xy xz yz* keyword is used in
+addition to the *xlo xhi*, *ylo yhi*, *zlo zhi* keywords.  The three
+*xy,xz,yz* values can be 0.0 or positive or negative, and are called
+"tilt factors" because they are the amount of displacement applied to
+edges of faces of an orthogonal box to transform it into a restricted
+triclinic parallelepiped.
+
+The :doc:`Howto_triclinic <Howto_triclinic>` doc page discusses the
+tilt factors in detail and explains that the resulting edge vectors of
+a restricted triclinic box are:
+
+* **A** = (xhi-xlo,0,0)
+* **B** = (xy,yhi-ylo,0)
+* **C** = (xz,yz,zhi-zlo)
+
+This restricted form of edge vectors requires that **A** be in the
+direction of the x-axis, **B** be in the xy plane with its y-component
+in the +y direction, and **C** have its z-component in the +z
+direction.  The origin (lower left corner) of the restricted triclinic
+box is at (xlo,ylo,zlo).
+
+For a 2d simulation, the zlo and zhi values must straddle zero.  The
+default zlo/zhi values do this, so that keyword is not needed in 2d.
+The xz and yz values must also be zero in 2d.  The shape of the 2d
+restricted triclinic simulation box is effectively a parallelogram.
+
+.. note::
+
+   When a restricted triclinic box is used, the simulation domain
+   should normally be periodic in any dimensions that tilt is applied
+   to, which is given by the second dimension of the tilt factor
+   (e.g. y for xy tilt).  This is so that pairs of atoms interacting
+   across that boundary will have one of them shifted by the tilt
+   factor.  Periodicity is set by the :doc:`boundary <boundary>`
+   command which also describes the shifting by the tilt factor.  For
+   example, if the xy tilt factor is non-zero, then the y dimension
+   should be periodic.  Similarly, the z dimension should be periodic
+   if xz or yz is non-zero.  LAMMPS does not require this periodicity,
+   but you may lose atoms if this is not the case.
+
+.. note::
+
+   Normally, the specified tilt factors (xy,xz,yz) should not skew the
+   simulation box by more than half the distance of the corresponding
+   parallel box length for computational efficiency.  For example, if
+   :math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the
+   :math:`x` box length is 10 and the :math:`xy` tilt factor should be
+   between :math:`-5` and :math:`5`.  LAMMPS will issue a warning if
+   this is not the case.  See the last sub-section of the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page for more details.
+
+.. note::
+
+   If a simulation box is initially orthogonal, but will tilt during a
+   simulation, e.g. via the :doc:`fix deform <fix_deform>` command,
+   then the box should be defined as restricted triclinic with all 3
+   tilt factors = 0.0.  Alternatively, the :doc:`change box
+   <change_box>` command can be used to convert an orthogonal box to a
+   restricted triclinic box.
+
+For a general triclinic box, the *avec*, *bvec*, *cvec*, and *abc
+origin* keywords are used.  The *xlo xhi*, *ylo yhi*, *zlo zhi*, and
+*xy xz yz* keywords are NOT used.  The first 3 keywords define the 3
+edge vectors **A**, **B**, **C** of the general triclinic box.  They
+can be arbitrary vectors so long as they are distinct, non-zero, and
+not co-planar.  They must also define a right-handed system such that
+(**A** x **B**) points in the direction of **C**.  Note that a
+left-handed system can be converted to a right-handed system by simply
+swapping the order of any pair of the **A**, **B**, **C** vectors.
+The origin of the box (origin of the 3 edge vectors) is set by the
+*abc origin* keyword.
+
+The default values for these 4 keywords are as follows:
+
+* avec = (1,0,0)
+* bvec = (0,1,0)
+* cvec = (0,0,1)
+* abc origin = (0,0,0) for 3d, (0,0,-0.5) for 2d
+
+For 2d simulations, *cvec* = (0,0,1) is required, and the 3rd value of
+*abc origin* must be -0.5.  These are the default values, so the
+*cvec* keyword is not needed in 2d.
+
+.. note::
+
+   LAMMPS allows specification of general triclinic simulation boxes
+   as a convenience for users who may be converting data from
+   solid-state crystallographic representations or from DFT codes for
+   input to LAMMPS.  However, as explained on the
+   :doc:`Howto_triclinic <Howto_triclinic>` doc page, internally,
+   LAMMPS only uses restricted triclinic simulation boxes.  This means
+   the box and per-atom information (e.g. coordinates, velocities) in
+   the data file are converted (rotated) from general to restricted
+   triclinic form when the file is read.  Other sections of the data
+   file must also list their per-atom data appropriately if vector
+   quantities are specified. This requirement is explained below for
+   the relevant sections.  The :doc:`Howto_triclinic
+   <Howto_triclinic>` doc page also discusses other LAMMPS commands
+   which can input/output general triclinic representations of the
+   simulation box and per-atom data.
+
+The following explanations apply to all 3 kinds of simulation boxes:
+orthogonal, restricted triclinic, and general triclinic.
 
 If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
-periodic sense) back inside the box.  Note that if the *add* option is
+periodic sense) back inside the box.  For triclinic boxes, periodicity
-being used to add atoms to a simulation box that already exists, this
+in x,y,z refers to the faces of the parallelepiped defined by the
-periodic remapping will be performed using simulation box bounds that
+**A**,**B**,**C** edge vectors of the simulation box.  See the
-are the union of the existing box and the box boundaries in the new
+:doc:`boundary <boundary>` command doc page for a fuller discussion.
-data file.
+
+Note that if the *add* option is being used to add atoms to a
+simulation box that already exists, this periodic remapping will be
+performed using simulation box bounds that are the union of the
+existing box and the box boundaries in the new data file.
 
 If the system is non-periodic (in a dimension), then an image flag for
 that direction has no meaning, since there cannot be periodic images
@@ -406,7 +529,6 @@ individually back into the principal unit cell in that direction.  This
 operation is equivalent to the behavior of the :doc:`change_box command
 <change_box>` when used to change periodicity.
 
-
 If those atoms with non-zero image flags are involved in bonded
 interactions, this reset can lead to undesired changes, when the image
 flag values differ between the atoms, i.e. the bonded interaction
@@ -421,73 +543,81 @@ needed, so that the image flag would be zero.
 
 .. note::
 
-   If the system is non-periodic (in a dimension), then all atoms in the
+   If the system is non-periodic (in a dimension), then all atoms in
-   data file must have coordinates (in that dimension) that are "greater
+   the data file must have coordinates (in that dimension) that are
-   than or equal to" the lo value and "less than or equal to" the hi
+   "greater than or equal to" the lo value and "less than or equal to"
-   value.  If the non-periodic dimension is of style "fixed" (see the
+   the hi value.  If the non-periodic dimension is of style "fixed"
-   :doc:`boundary <boundary>` command), then the atom coords must be
+   (see the :doc:`boundary <boundary>` command), then the atom coords
-   strictly "less than" the hi value, due to the way LAMMPS assign atoms
+   must be strictly "less than" the hi value, due to the way LAMMPS
-   to processors.  Note that you should not make the lo/hi values
+   assign atoms to processors.  Note that you should not make the
-   radically smaller/larger than the extent of the atoms.  For example,
+   lo/hi values radically smaller/larger than the extent of the atoms.
-   if your atoms extend from 0 to 50, you should not specify the box
+   For example, if atoms extend from 0 to 50, you should not specify
-   bounds as -10000 and 10000 unless you also use the :doc:`processors
+   the box bounds as -10000 and 10000 unless you also use the
-   command <processors>`.  This is because LAMMPS uses the specified box
+   :doc:`processors command <processors>`.  This is because LAMMPS
-   size to layout the 3d grid of processors.  A huge (mostly empty) box
+   uses the specified box size to layout the 3d grid of processors.  A
-   will be sub-optimal for performance when using "fixed" boundary
+   huge (mostly empty) box will be sub-optimal for performance when
-   conditions (see the :doc:`boundary <boundary>` command).  When using
+   using "fixed" boundary conditions (see the :doc:`boundary
-   "shrink-wrap" boundary conditions (see the :doc:`boundary <boundary>`
+   <boundary>` command).  When using "shrink-wrap" boundary conditions
-   command), a huge (mostly empty) box may cause a parallel simulation
+   (see the :doc:`boundary <boundary>` command), a huge (mostly empty)
-   to lose atoms when LAMMPS shrink-wraps the box around the atoms.  The
+   box may cause a parallel simulation to lose atoms when LAMMPS
-   read_data command will generate an error in this case.
+   shrink-wraps the box around the atoms.  The read_data command will
+   generate an error in this case.
+
+----------
+
+Meaning of other header keywords
+""""""""""""""""""""""""""""""""
 
 The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
-the system when a simulation runs, e.g. by using the :doc:`fix bond/create <fix_bond_create>` command. Using this header flag
+the system when a simulation runs, e.g. by using the :doc:`fix
-is deprecated; please use the *extra/bond/per/atom* keyword (and
+bond/create <fix_bond_create>` command. Using this header flag is
+deprecated; please use the *extra/bond/per/atom* keyword (and
 correspondingly for angles, dihedrals and impropers) in the read_data
 command instead. Either will pre-allocate space in LAMMPS data
 structures for storing the new bonds (angles, dihedrals, impropers).
 
 The "extra special per atom" setting is typically only needed if new
-bonds/angles/etc will be added to the system, e.g. by using the :doc:`fix bond/create <fix_bond_create>` command.  Or if entire new molecules
+bonds/angles/etc will be added to the system, e.g. by using the
-will be added to the system, e.g. by using the
+:doc:`fix bond/create <fix_bond_create>` command.  Or if entire new
-:doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>` commands,
+molecules will be added to the system, e.g. by using the :doc:`fix
-which will have more special 1-2,1-3,1-4 neighbors than any other
+deposit <fix_deposit>` or :doc:`fix pour <fix_pour>` commands, which
-molecules defined in the data file.  Using this header flag is
+will have more special 1-2,1-3,1-4 neighbors than any other molecules
-deprecated; please use the *extra/special/per/atom* keyword instead.
+defined in the data file.  Using this header flag is deprecated;
-Using this setting will pre-allocate space in the LAMMPS data
+please use the *extra/special/per/atom* keyword instead.  Using this
-structures for storing these neighbors.  See the
+setting will pre-allocate space in the LAMMPS data structures for
-:doc:`special_bonds <special_bonds>` and :doc:`molecule <molecule>` doc
+storing these neighbors.  See the :doc:`special_bonds <special_bonds>`
-pages for more discussion of 1-2,1-3,1-4 neighbors.
+and :doc:`molecule <molecule>` doc pages for more discussion of
+1-2,1-3,1-4 neighbors.
 
 .. note::
 
-   All of the "extra" settings are only applied in the first data
+   All of the "extra" settings are only applied in the first data file
-   file read and when no simulation box has yet been created; as soon as
+   read and when no simulation box has yet been created; as soon as
    the simulation box is created (and read_data implies that), these
    settings are *locked* and cannot be changed anymore. Please see the
-   description of the *add* keyword above for reading multiple data files.
+   description of the *add* keyword above for reading multiple data
-   If they appear in later data files, they are ignored.
+   files.  If they appear in later data files, they are ignored.
 
 The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
-only used with :doc:`atom_style ellipsoid or line or tri or body <atom_style>` and specify how many of the atoms are
+only used with :doc:`atom_style ellipsoid or line or tri or body
-finite-size ellipsoids or lines or triangles or bodies; the remainder
+<atom_style>` and specify how many of the atoms are finite-size
-are point particles.  See the discussion of ellipsoidflag and the
+ellipsoids or lines or triangles or bodies; the remainder are point
-*Ellipsoids* section below.  See the discussion of lineflag and the
+particles.  See the discussion of ellipsoidflag and the *Ellipsoids*
-*Lines* section below.  See the discussion of triangleflag and the
+section below.  See the discussion of lineflag and the *Lines* section
-*Triangles* section below.  See the discussion of bodyflag and the
+below.  See the discussion of triangleflag and the *Triangles* section
-*Bodies* section below.
+below.  See the discussion of bodyflag and the *Bodies* section below.
 
 .. note::
 
-   For :doc:`atom_style template <atom_style>`, the molecular
+   For :doc:`atom_style template <atom_style>`, the molecular topology
-   topology (bonds,angles,etc) is contained in the molecule templates
+   (bonds,angles,etc) is contained in the molecule templates read-in
-   read-in by the :doc:`molecule <molecule>` command.  This means you
+   by the :doc:`molecule <molecule>` command.  This means you cannot
-   cannot set the *bonds*, *angles*, etc header keywords in the data
+   set the *bonds*, *angles*, etc header keywords in the data file,
-   file, nor can you define *Bonds*, *Angles*, etc sections as discussed
+   nor can you define *Bonds*, *Angles*, etc sections as discussed
    below.  You can set the *bond types*, *angle types*, etc header
-   keywords, though it is not necessary.  If specified, they must match
+   keywords, though it is not necessary.  If specified, they must
-   the maximum values defined in any of the template molecules.
+   match the maximum values defined in any of the template molecules.
 
 ----------
 
@@ -680,6 +810,19 @@ appended to it, which indicate which image of a periodic simulation
 box the atom is in.  These may be important to include for some kinds
 of analysis.
 
+.. note::
+
+   For orthogonal and restricted and general triclinic simulation
+   boxes, the atom coordinates (x,y,z) listed in this section should
+   be inside the corresponding simulation box.  For restricted
+   triclinic boxes that means the parallelepiped defined by the *xlo
+   xhi*, *ylo yhi*, *zlo zhi*, and *xy xz yz*, keywords.  For general
+   triclinic boxes that means the parallelepiped defined by the 3 edge
+   vectors and origin specified by the *avec*, *bvec*, *cvec*, and
+   *abc origin* header keywords.  See the discussion in the header
+   section above about how atom coordinates outside the simulation box
+   are (or are not) remapped to be inside the box.
+
 .. list-table::
 
    * - angle
@@ -690,10 +833,12 @@ of analysis.
      - atom-ID atom-type bodyflag mass x y z
    * - bond
      - atom-ID molecule-ID atom-type x y z
+   * - bpm/sphere
+     - atom-ID molecule-ID atom-type diameter density x y z
    * - charge
      - atom-ID atom-type q x y z
    * - dielectric
-     - atom-ID atom-type q x y z normx normy normz area ed em epsilon curvature
+     - atom-ID atom-type q x y z mux muy muz area ed em epsilon curvature
    * - dipole
      - atom-ID atom-type q x y z mux muy muz
    * - dpd
@@ -720,8 +865,6 @@ of analysis.
      - atom-ID atom-type rho esph cv x y z
    * - sphere
      - atom-ID atom-type diameter density x y z
-   * - bpm/sphere
-     - atom-ID molecule-ID atom-type diameter density x y z
    * - spin
      - atom-ID atom-type x y z spx spy spz sp
    * - tdpd
@@ -757,24 +900,42 @@ The per-atom values have these meanings and units, listed alphabetically:
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
 * mass = mass of particle (mass units)
 * molecule-ID = integer ID of molecule the atom belongs to
-* mux,muy,muz = components of dipole moment of atom (dipole units)
+* mux,muy,muz = components of dipole moment of atom (dipole units) (see general triclinic note below)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
-* spx,spy,spz = components of magnetic spin of atom (unit vector)
+* spx,spy,spz = components of magnetic spin of atom (unit vector) (see general triclinic note below)
 * template-atom = which atom within a template molecule the atom is
 * template-index = which molecule within the molecule template the atom is part of
 * theta = internal temperature of a DPD particle
 * triangleflag = 1 for triangular particles, 0 for point or spherical particles
 * volume = volume of Peridynamic particle (distance\^3 units)
 * x,y,z = coordinates of atom (distance units)
-* x0,y0,z0 = original (strain-free) coordinates of atom (distance units)
+* x0,y0,z0 = original (strain-free) coordinates of atom (distance
+  units) (see general triclinic note below)
 
 The units for these quantities depend on the unit style; see the
 :doc:`units <units>` command for details.
 
-For 2d simulations specify z as 0.0, or a value within the *zlo zhi*
+For 2d simulations, the atom coordinate z must be specified as 0.0.
-setting in the data file header.
+If the data file is created by another program, then z values for a 2d
+simulation can be within epsilon of 0.0, and LAMMPS will force them to
+zero.
+
+.. note::
+
+   If the data file defines a general triclinic box, then the
+   following per-atom values in the list above are per-atom vectors
+   which imply an orientation: (mux,muy,muz) and (spx,spy,spz).  This
+   means they should be specified consistent with the general
+   triclinic box and its orientation relative to the standard x,y,z
+   coordinate axes.  For example a dipole moment vector which will be
+   in the +x direction once LAMMPS converts from a general to
+   restricted triclinic box, should be specified in the data file in
+   the direction of the **A** edge vector.  Likewise the (x0,y0,z0)
+   per-atom strain-free coordinates should be inside the general
+   triclinic simulation box as explained in the note above.  See the
+   :doc:`Howto triclinic <Howto_triclinic>` doc page for more details.
 
 The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
@@ -922,9 +1083,8 @@ that use unwrapped coordinates internally are as follows:
 
 Atom velocities and other atom quantities not defined above are set to
 0.0 when the *Atoms* section is read.  Velocities can be set later by
-a *Velocities* section in the data file or by a
+a *Velocities* section in the data file or by a :doc:`velocity
-:doc:`velocity <velocity>` or :doc:`set <set>` command in the input
+<velocity>` or :doc:`set <set>` command in the input script.
-script.
 
 ----------
 
@@ -963,8 +1123,9 @@ the "bodies" keyword.
 
 Each body can have a variable number of integer and/or floating-point
 values.  The number and meaning of the values is defined by the body
-style, as described in the :doc:`Howto body <Howto_body>` doc page.  The
+style, as described in the :doc:`Howto body <Howto_body>` doc page.
-body style is given as an argument to the :doc:`atom_style body <atom_style>` command.
+The body style is given as an argument to the :doc:`atom_style body
+<atom_style>` command.
 
 The Ninteger and Ndouble values determine how many integer and
 floating-point values are specified for this particle.  Ninteger and
@@ -1179,10 +1340,10 @@ and a general discussion of how type labels can be used.
 
        12 1 2 1 1 0 0 0
 
-The *Ellipsoids* section must appear if :doc:`atom_style ellipsoid <atom_style>` is used and any atoms are listed in the
+The *Ellipsoids* section must appear if :doc:`atom_style ellipsoid
-*Atoms* section with an ellipsoidflag = 1.  The number of ellipsoids
+<atom_style>` is used and any atoms are listed in the *Atoms* section
-should be specified in the header section via the "ellipsoids"
+with an ellipsoidflag = 1.  The number of ellipsoids should be
-keyword.
+specified in the header section via the "ellipsoids" keyword.
 
 The 3 shape values specify the 3 diameters or aspect ratios of a
 finite-size ellipsoidal particle, when it is oriented along the 3
@@ -1200,6 +1361,12 @@ the quaternion that represents its new orientation is given by
 LAMMPS normalizes each atom's quaternion in case (a,b,c) is not
 specified as a unit vector.
 
+If the data file defines a general triclinic box, then the quaternion
+for each ellipsoid should be specified for its orientation relative to
+the standard x,y,z coordinate axes.  When the system is converted to a
+restricted triclinic box, the ellipsoid quaternions will be altered to
+reflect the new orientation of the ellipsoid.
+
 The *Ellipsoids* section must appear after the *Atoms* section.
 
 ----------
@@ -1316,13 +1483,24 @@ is used and any atoms are listed in the *Atoms* section with a
 lineflag = 1.  The number of lines should be specified in the header
 section via the "lines" keyword.
 
-The 2 end points are the end points of the line segment.  The ordering
+The 2 end points are the end points of the line segment.  They should
-of the 2 points should be such that using a right-hand rule to cross
+be values close to the center point of the line segment specified in
-the line segment with a unit vector in the +z direction, gives an
+the Atoms section of the data file, even if individual end points are
-"outward" normal vector perpendicular to the line segment.
+outside the simulation box.
+
+The ordering of the 2 points should be such that using a right-hand
+rule to cross the line segment with a unit vector in the +z direction,
+gives an "outward" normal vector perpendicular to the line segment.
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
 for defining some interactions.
 
+If the data file defines a general triclinic box, then the x1,y1 and
+x2,y2 values for each line segment should be specified for its
+orientation relative to the standard x,y,z coordinate axes.  When the
+system is converted to a restricted triclinic box, the x1,y1,x2,y2
+values will be altered to reflect the new orientation of the line
+segment.
+
 The *Lines* section must appear after the *Atoms* section.
 
 ----------
@@ -1444,15 +1622,27 @@ via the :doc:`pair_coeff <pair_coeff>` command in the input script.
 
        12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0
 
-The *Triangles* section must appear if :doc:`atom_style tri <atom_style>` is used and any atoms are listed in the *Atoms*
+The *Triangles* section must appear if :doc:`atom_style tri
-section with a triangleflag = 1.  The number of lines should be
+<atom_style>` is used and any atoms are listed in the *Atoms* section
-specified in the header section via the "triangles" keyword.
+with a triangleflag = 1.  The number of lines should be specified in
+the header section via the "triangles" keyword.
 
-The 3 corner points are the corner points of the triangle.  The
+The 3 corner points are the corner points of the triangle.  They
-ordering of the 3 points should be such that using a right-hand rule
+should be values close to the center point of the triangle specified
-to go from point1 to point2 to point3 gives an "outward" normal vector
+in the Atoms section of the data file, even if individual corner
-to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).  This
+points are outside the simulation box.
-orientation may be important for defining some interactions.
+
+The ordering of the 3 points should be such that using a right-hand
+rule to go from point1 to point2 to point3 gives an "outward" normal
+vector to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).
+This orientation may be important for defining some interactions.
+
+If the data file defines a general triclinic box, then the x1,y1,z1
+and x2,y2,z2 and x3,y3,z3 values for each triangle should be specified
+for its orientation relative to the standard x,y,z coordinate axes.
+When the system is converted to a restricted triclinic box, the
+x1,y1,z1,x2,y2,z2,x3,y3,z3 values will be altered to reflect the new
+orientation of the triangle.
 
 The *Triangles* section must appear after the *Atoms* section.
 
@@ -1493,6 +1683,12 @@ Vx, vy, vz, and ervel are in :doc:`units <units>` of velocity.  Lx, ly,
 lz are in units of angular momentum (distance-velocity-mass).  Wx, Wy,
 Wz are in units of angular velocity (radians/time).
 
+If the data file defines a general triclinic box, then each of the 3
+vectors (translational velocity, angular momentum, angular velocity)
+should be specified for the rotated coordinate axes of the general
+triclinic box.  See the :doc:`Howto triclinic <Howto_triclinic>` doc
+page for more details.
+
 For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the
@@ -1513,8 +1709,8 @@ fields:
 
    atom-ID vx vy vz ervel wx wy wz
 
-Translational velocities can also be set by the
+Translational velocities can also be (re)set by the :doc:`velocity
-:doc:`velocity <velocity>` command in the input script.
+<velocity>` command in the input script.
 
 ----------
 

doc/src/thermo_modify.rst

@@ -11,7 +11,7 @@ Syntax
    thermo_modify keyword value ...
 
 * one or more keyword/value pairs may be listed
-* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *colname* or *format* or *temp* or *press*
+* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *colname* or *format* or *temp* or *press* or *triclinic/general*
 
   .. parsed-literal::
 
@@ -32,6 +32,8 @@ Syntax
               *or* a thermo keyword or reference to compute, fix, property or variable.
        *temp* value = compute ID that calculates a temperature
        *press* value = compute ID that calculates a pressure
+       *triclinic/general* arg = *yes* or *no*
+
 
 Examples
 """"""""
@@ -240,6 +242,19 @@ command, thermo output uses a default compute for pressure with ID =
    keyword, then the new pressure compute specified by the *press*
    keyword will be unaffected by the *temp* setting.
 
+The *triclinic/general* keyword can only be used with a value of *yes*
+if the simulation box was created as a general triclinic box.  See the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page for a detailed
+explanation of orthogonal, restricted triclinic, and general triclinic
+simulation boxes.
+
+If this keyword is *yes*, the output of the simulation box edge
+vectors and the pressure tensor components for the system are
+affected.  These are specified by the *avec,bvec,cvec* and
+*pxx,pyy,pzz,pxy,pxz,pyz* keywords of the :doc:`thermo_style
+<thermo_style>` command.  See the :doc:`thermo_style <thermo_style>`
+doc page for details.
+
 Restrictions
 """"""""""""
 none
@@ -253,8 +268,9 @@ Default
 """""""
 
 The option defaults are lost = error, warn = 100, norm = yes for unit
-style of *lj*, norm = no for unit style of *real* and *metal*,
+style of *lj*, norm = no for unit style of *real* and *metal*, flush =
-flush = no, and temp/press = compute IDs defined by thermo_style.
+no, temp/press = compute IDs defined by thermo_style, and
+triclinic/general = no.
 
 The defaults for the line and format options depend on the thermo style.
 For styles "one" and "custom", the line and format defaults are "one",

doc/src/thermo_style.rst

@@ -25,12 +25,18 @@ Syntax
                              evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
                              emol, elong, etail,
                              enthalpy, ecouple, econserve,
-                             vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
+                             vol, density,
-                             xy, xz, yz, xlat, ylat, zlat,
+                             xlo, xhi, ylo, yhi, zlo, zhi,
-                             bonds, angles, dihedrals, impropers,
+                             xy, xz, yz,
-                             pxx, pyy, pzz, pxy, pxz, pyz,
+                             avecx, avecy, avecz,
-                             fmax, fnorm, nbuild, ndanger,
+                             bvecx, bvecy, bvecz,
+                             cvecx, cvecy, cvecz,
+                             lx, ly, lz,
+                             xlat, ylat, zlat,
                              cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
+                             pxx, pyy, pzz, pxy, pxz, pyz,
+                             bonds, angles, dihedrals, impropers,
+                             fmax, fnorm, nbuild, ndanger,
                              c_ID, c_ID[I], c_ID[I][J],
                              f_ID, f_ID[I], f_ID[I][J],
                              v_name, v_name[I]
@@ -66,18 +72,21 @@ Syntax
            econserve = pe + ke + ecouple = etotal + ecouple
            vol = volume
            density = mass density of system
-           lx,ly,lz = box lengths in x,y,z
            xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
-           xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
+           xy,xz,yz = box tilt for restricted triclinic (non-orthogonal) simulation boxes
+           avecx,avecy,avecz = components of edge vector A of the simulation box
+           bvecx,bvecy,bvecz = components of edge vector B of the simulation box
+           cvecx,cvecy,cvecz = components of edge vector C of the simulation box
+           lx,ly,lz = box lengths in x,y,z
            xlat,ylat,zlat = lattice spacings as calculated by :doc:`lattice <lattice>` command
-           bonds,angles,dihedrals,impropers = # of these interactions defined
+           cella,cellb,cellc = periodic cell lattice constants a,b,c
+           cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
            pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
+           bonds,angles,dihedrals,impropers = # of these interactions defined
            fmax = max component of force on any atom in any dimension
            fnorm = length of force vector for all atoms
            nbuild = # of neighbor list builds
            ndanger = # of dangerous neighbor list builds
-           cella,cellb,cellc = periodic cell lattice constants a,b,c
-           cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
            c_ID = global scalar value calculated by a compute with ID
            c_ID[I] = Ith component of global vector calculated by a compute with ID, I can include wildcard (see below)
            c_ID[I][J] = I,J component of global array calculated by a compute with ID
@@ -102,8 +111,11 @@ Examples
 Description
 """""""""""
 
-Set the style and content for printing thermodynamic data to the screen
+Set the style and content for printing thermodynamic data to the
-and log files.
+screen and log files.  The units for each column of output
+corresponding to the list of keywords is determined by the :doc:`units
+<units>` command for the simulation.  E.g. energies will be in energy
+units, temperature in temperature units, pressure in pressure units.
 
 Style *one* prints a single line of thermodynamic info that is the
 equivalent of "thermo_style custom step temp epair emol etotal press".
@@ -245,7 +257,7 @@ and *pxx*, *pyy*, etc.
 ----------
 
 Here is more information on other keywords whose meaning may not be
-clear:
+clear.
 
 The *step*, *elapsed*, and *elaplong* keywords refer to timestep
 count.  *Step* is the current timestep, or iteration count when a
@@ -319,6 +331,63 @@ thermostatting or barostatting to their coupling reservoirs -- that is,
 the NVT, NPH, or NPT ensembles, the *econserve* quantity should remain
 constant over time even though *etotal* may change.
 
+In LAMMPS, the simulation box can be defined as orthogonal or
+triclinic (non-orthogonal).  See the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page for a detailed explanation of orthogonal,
+restricted triclinic, and general triclinic simulation boxes and how
+LAMMPS rotates a general triclinic box to be restricted triclinic
+internally.
+
+The *lx*, *ly*, *lz* keywords are the extent of the simulation box in
+each dimension.  The *xlo*, *xhi*, *ylo*, *yhi*, *zlo*, *zhi* keywords
+are the lower and upper bounds of the simulation box in each dimension.
+I.e. *lx* = *xhi* - *xlo*).  These 9 values are the same for all 3 kinds
+of boxes.  I.e. for a restricted triclinic box, they are the values as
+if the box were not tilted.  For a general triclinic box, they are the
+values after it is internally rotated to be a restricted triclinic box.
+
+The *xy*, *xz*, *yz* are the current tilt factors for a triclinic box.
+They are the same for restricted and general triclinic boxes.
+
+The *avecx*, *avecy*, *avecz*, *bvecx*, *bvecy*, *bvecz*, *cvecx*,
+*cvecy*, *cvecz* are the components of the 3 edge vectors of the
+current general simulation box.  If it is an orthogonal box the
+vectors are along the x, y, z coordinate axes.  If it is a restricted
+triclinic box, the **A** vector is along the x axis, the **B** vector
+is in the xy plane with a +y coordinate, and the **C** vector has a +z
+coordinate, as explained on the :doc:`Howto_triclinic
+<Howto_triclinic>` doc page.  If the :doc:`thermo_modify
+triclinic/general <thermo_modify>` option is set then they are the
+**A**, **B**, **C** vector which define the general triclinic box.
+
+The *cella*, *cellb*, *cellc*, *cellalpha*, *cellbeta*, *cellgamma*
+keywords correspond to the usual crystallographic quantities that
+define the periodic simulation box of a crystalline system.  See the
+:doc:`Howto triclinic <Howto_triclinic>` page for a precise definition
+of these quantities in terms of the LAMMPS representation of a
+restricted triclinic simulation box via *lx*, *ly*, *lz*, *yz*, *xz*,
+*xy*\ .
+
+The *pxx,pyy,pzz,pxy,pxz,pyz* keywords are the 6 components of the
+symmetric pressure tensor for the system.  See the :doc:`compute
+pressure <compute_pressure>` command doc page for details of how it is
+calculated.
+
+If the :doc:`thermo_modify triclinic/general <thermo_modify>` option
+is set then the 6 components will be output as values consistent with
+the orientation of the general triclinic box relative to the standard
+xyz coordinate axes.  If this keyword is not used, the values will be
+consistent with the orientation of the restricted triclinic box (which
+aligns with the xyz coordinate axes).  As explained on the
+:doc:`Howto_triclinic <Howto_triclinic>` doc page, even if the
+simulation box is created as a general triclinic box, internally
+LAMMPS uses a restricted triclinic box.
+
+Note that because the pressure tensor components are computed using
+force vectors and atom coordinates, both of which are rotated in the
+general versus restricted triclinic representation, the values will
+typically be different for the two cases.
+
 The *fmax* and *fnorm* keywords are useful for monitoring the progress
 of an :doc:`energy minimization <minimize>`.  The *fmax* keyword
 calculates the maximum force in any dimension on any atom in the
@@ -338,14 +407,6 @@ to reduce the delay factor to ensure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
 takes place.
 
-The keywords *cella*, *cellb*, *cellc*, *cellalpha*,
-*cellbeta*, *cellgamma*, correspond to the usual crystallographic
-quantities that define the periodic unit cell of a crystal.  See the
-:doc:`Howto triclinic <Howto_triclinic>` page for a geometric
-description of triclinic periodic cells, including a precise
-definition of these quantities in terms of the internal LAMMPS cell
-dimensions *lx*, *ly*, *lz*, *yz*, *xz*, *xy*\ .
-
 ----------
 
 For output values from a compute or fix or variable, the bracketed

doc/src/write_data.rst

@@ -19,6 +19,7 @@ Syntax
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
        *nolabelmap* = do not write out type labels
+       *triclinic/general = write data file in general triclinic format
        *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
@@ -31,6 +32,7 @@ Examples
 
    write_data data.polymer
    write_data data.*
+   write_data data.solid triclinic/general
 
 Description
 """""""""""
@@ -85,10 +87,11 @@ using the :doc:`-r command-line switch <Run_options>`.
    :doc:`fixes <fix>` are stored.  :doc:`Binary restart files <read_restart>`
    store more information.
 
-Bond interactions (angle, etc) that have been turned off by the :doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>` command will
+Bond interactions (angle, etc) that have been turned off by the
-be written to a data file as if they are turned on.  This means they
+:doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>`
-will need to be turned off again in a new run after the data file is
+command will be written to a data file as if they are turned on.  This
-read.
+means they will need to be turned off again in a new run after the
+data file is read.
 
 Bonds that are broken (e.g. by a bond-breaking potential) are not
 written to the data file.  Thus these bonds will not exist when the
@@ -122,6 +125,23 @@ not written to the data file.  By default, they are written if they
 exist.  A type label must be defined for every numeric type (within a
 given type-kind) to be written to the data file.
 
+Use of the *triclinic/general* keyword will output a data file which
+specifies a general triclinic simulation box as well as per-atom
+quantities consistent with the general triclinic box.  The latter means
+that per-atom vectors, such as velocities and dipole moments will be
+oriented consistent with the 3d rotation implied by the general
+triclinic box (relative to the associated restricted triclinic box).
+
+This option can only be requested if the simulation box was initially
+defined to be general triclinic.  If if was and the
+*triclinic/general* keyword is not used, then the data file will
+specify a restricted triclinic box, since that is the internal format
+LAMMPS uses for both general and restricted triclinic simulations.
+See the :doc:`Howto triclinic <Howto_triclinic>` doc page for more
+explanation of how general triclinic simulation boxes are supported by
+LAMMPS.  And see the :doc:`read_data <read_data>` doc page for details
+of how the format is altered for general triclinic data files.
+
 The *types* keyword determines how atom types, bond types, angle
 types, etc are written into these data file sections: Atoms, Bonds,
 Angles, etc.  The default is the *numeric* setting, even if type label

doc/src/write_restart.rst

@@ -55,21 +55,22 @@ alter the number of files written.
 Restart files can be read by a :doc:`read_restart <read_restart>`
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the :doc:`-r command-line switch <Run_options>` to convert a restart file to a data file.
+another machine.  In this case, you can use the :doc:`-r command-line
+switch <Run_options>` to convert a restart file to a data file.
 
 .. note::
 
    Although the purpose of restart files is to enable restarting a
    simulation from where it left off, not all information about a
-   simulation is stored in the file.  For example, the list of fixes that
+   simulation is stored in the file.  For example, the list of fixes
-   were specified during the initial run is not stored, which means the
+   that were specified during the initial run is not stored, which
-   new input script must specify any fixes you want to use.  Even when
+   means the new input script must specify any fixes you want to use.
-   restart information is stored in the file, as it is for some fixes,
+   Even when restart information is stored in the file, as it is for
-   commands may need to be re-specified in the new input script, in order
+   some fixes, commands may need to be re-specified in the new input
-   to re-use that information. Details are usually given in the
+   script, in order to re-use that information. Details are usually
-   documentation of the respective command. Also, see the
+   given in the documentation of the respective command. Also, see the
-   :doc:`read_restart <read_restart>` command for general information about
+   :doc:`read_restart <read_restart>` command for general information
-   what is stored in a restart file.
+   about what is stored in a restart file.
 
 ----------
 

doc/utils/sphinx-config/false_positives.txt

@@ -50,6 +50,7 @@ agilio
 Agilio
 agni
 Agnolin
+ahi
 Ahrens
 Ai
 Aidan
@@ -86,6 +87,7 @@ allocator
 allocators
 allosws
 AlO
+alo
 Alonso
 Alperen
 alphak
@@ -187,6 +189,10 @@ automagically
 Auvergne
 Avalos
 avalue
+avec
+avecx
+avecy
+avecz
 aveforce
 Avendano
 Averett
@@ -194,11 +200,14 @@ avi
 AVX
 awpmd
 AWPMD
+ax
 Axel
 Axilrod
 Ay
+ay
 Ayton
 Az
+az
 Azevedo
 azimuthal
 Azuri
@@ -271,6 +280,7 @@ Bext
 Bfrac
 bgq
 Bh
+bhi
 Bialke
 biaxial
 bicrystal
@@ -307,6 +317,7 @@ Bkappa
 blabel
 Blaise
 blanchedalmond
+blo
 blocksize
 blueviolet
 bn
@@ -387,6 +398,10 @@ burlywood
 Bussi
 Buturigakkwaishi
 Buyl
+bvec
+bvecx
+bvecy
+bvecz
 Bybee
 bz
 Cadarache
@@ -477,6 +492,7 @@ ChiralIDs
 chirality
 Cho
 Chodera
+Choi
 ChooseOffset
 chris
 Christoph
@@ -618,6 +634,7 @@ cstdlib
 cstring
 cstyle
 csvr
+ctilde
 ctrl
 ctrn
 ctypes
@@ -649,14 +666,21 @@ cv
 Cv
 Cval
 cvar
+cvec
+cvecx
+cvecy
+cvecz
 cvff
 cwiggle
+cx
+cy
 cygwin
 Cygwin
 cylindrically
 Cyrot
 cyrstals
 cython
+cz
 Daivis
 Dammak
 dampflag
@@ -1481,6 +1505,7 @@ hydroxyl
 Hynninen
 Hyoungki
 hyperdynamics
+hyperparameters
 hyperplane
 hyperradius
 hyperspherical
@@ -2691,6 +2716,9 @@ organometallic
 orientational
 orientationsFile
 orientorder
+originx
+originy
+originz
 Orlikowski
 ornl
 Ornstein
@@ -2734,6 +2762,7 @@ papayawhip
 paquay
 Paquay
 parallelepiped
+parallelepipeds
 Parallelizable
 parallelization
 parallelized

examples/PACKAGES/flow_gauss/in.GD

@@ -68,7 +68,7 @@ variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
 #create simulation box
 variable        lx2 equal ${Lx1}/2
 variable        ly2 equal ${Ly1}/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
 create_box      2 simbox
 
 #####################################################################

examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.1

@@ -0,0 +1,941 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable        dump_rate       equal 50
+variable        thermo_rate     equal 10
+
+#equilibration time (timesteps)
+variable        equil           equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable        stabil          equal 1000
+
+#data collection time (timesteps)
+variable        run             equal 2000
+
+#length of pipe
+variable        L               equal 30
+
+#width of pipe
+variable        d               equal 20
+
+#flux (mass/sigma*tau)
+variable        J               equal 0.1
+
+#simulation box dimensions
+variable        Lx              equal 100
+variable        Ly              equal 40
+
+#bulk fluid density
+variable        dens            equal 0.8
+
+#lattice spacing for wall atoms
+variable        aWall           equal 1.0 #1.7472
+
+#timestep
+variable        ts              equal 0.001
+
+#temperature
+variable        T               equal 2.0
+
+#thermostat damping constant
+variable        tdamp           equal ${ts}*100
+variable        tdamp           equal 0.001*100
+
+units           lj
+dimension       2
+atom_style      atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable        rhoWall         equal ${aWall}^(-2)
+variable        rhoWall         equal 1^(-2)
+lattice         sq ${rhoWall}
+lattice         sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable        L1 equal round($L/${aWall})*${aWall}
+variable        L1 equal round(30/${aWall})*${aWall}
+variable        L1 equal round(30/1)*${aWall}
+variable        L1 equal round(30/1)*1
+variable        d1 equal round($d/${aWall})*${aWall}
+variable        d1 equal round(20/${aWall})*${aWall}
+variable        d1 equal round(20/1)*${aWall}
+variable        d1 equal round(20/1)*1
+variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable        Ly1 equal round(40/${aWall})*${aWall}
+variable        Ly1 equal round(40/1)*${aWall}
+variable        Ly1 equal round(40/1)*1
+variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable        Lx1 equal round(100/${aWall})*${aWall}
+variable        Lx1 equal round(100/1)*${aWall}
+variable        Lx1 equal round(100/1)*1
+
+#create simulation box
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+variable        ly2 equal ${Ly1}/2
+variable        ly2 equal 40/2
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 20 -0.1 0.1 units box
+create_box      2 simbox
+Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  1 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass            1 1.0           #fluid atoms
+mass            2 1.0           #wall atoms
+
+pair_style      lj/cut 2.5
+pair_modify     shift yes
+pair_coeff      1 1 1.0 1.0 2.5
+pair_coeff      1 2 1.0 1.0 1.12246
+pair_coeff      2 2 0.0 0.0
+
+neigh_modify  exclude type 2 2
+
+timestep        ${ts}
+timestep        0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms    2 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.002 seconds
+
+#define region which is "walled off"
+variable        dhalf equal ${d1}/2
+variable        dhalf equal 20/2
+variable        Lhalf equal ${L1}/2
+variable        Lhalf equal 30/2
+region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
+region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
+region          outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group           outside region outsidewall
+3349 atoms in group outside
+delete_atoms    group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable        x1 equal ${Lhalf}-${aWall}
+variable        x1 equal 15-${aWall}
+variable        x1 equal 15-1
+variable        y1 equal ${dhalf}+${aWall}
+variable        y1 equal 10+${aWall}
+variable        y1 equal 10+1
+region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region          insideWall union 2 insideTop insideBot
+group           insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms    group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable        atrue equal ${dens}^(-1/2)
+variable        atrue equal 0.8^(-1/2)
+variable        ay equal round(${atrue}/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/1)*${aWall}
+variable        ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable        ax equal (${ay}*${dens})^(-1)
+variable        ax equal (1*${dens})^(-1)
+variable        ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable        Lx1 equal round(${Lx}/${ax})*${ax}
+variable        Lx1 equal round(100/${ax})*${ax}
+variable        Lx1 equal round(100/1.25)*${ax}
+variable        Lx1 equal round(100/1.25)*1.25
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+change_box      all x final -${lx2} ${lx2} units box
+change_box      all x final -50 ${lx2} units box
+change_box      all x final -50 50 units box
+Changing box ...
+  orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+
+#define new lattice
+lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable        delta equal 0.001
+variable        Ldelt equal ${Lhalf}+${delta}
+variable        Ldelt equal 15+${delta}
+variable        Ldelt equal 15+0.001
+variable        dDelt equal ${dhalf}-${delta}
+variable        dDelt equal 10-${delta}
+variable        dDelt equal 10-0.001
+region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
+
+region          bulk union 3 left pipe right
+create_atoms    1 region bulk
+Created 2675 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.002 seconds
+
+group           bulk type 1
+2675 atoms in group bulk
+group           wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms    overlap 0.9 bulk wall
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude group wall wall
+
+velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable        NperBox equal 8.0
+
+#calculate box sizes
+variable        boxSide equal sqrt(${NperBox}/${dens})
+variable        boxSide equal sqrt(8/${dens})
+variable        boxSide equal sqrt(8/0.8)
+variable        nX equal round(lx/${boxSide})
+variable        nX equal round(lx/3.16227766016838)
+variable        nY equal round(ly/${boxSide})
+variable        nY equal round(ly/3.16227766016838)
+variable        dX equal lx/${nX}
+variable        dX equal lx/32
+variable        dY equal ly/${nY}
+variable        dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute         myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo          ${thermo_rate}
+thermo          10
+thermo_style    custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify     55 sort id
+# dump_modify     56 sort id
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.104 | 3.104 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+Loop time of 6.85e-07 on 1 procs for 0 steps with 2775 atoms
+
+146.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 6.85e-07   |            |       |100.00
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            510 ave         510 max         510 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          26406 ave       26406 max       26406 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.5156757
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump          55
+# undump          56
+
+#####################################################################
+#equilibrate without GD
+
+fix             nvt bulk nvt temp $T $T ${tdamp}
+fix             nvt bulk nvt temp 2 $T ${tdamp}
+fix             nvt bulk nvt temp 2 2 ${tdamp}
+fix             nvt bulk nvt temp 2 2 0.1
+fix_modify      nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
+fix             2 bulk enforce2d
+
+run             ${equil}
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+        10   1.9173668      1.9381538      0.77877698     7.6702283    
+        20   1.7033651      1.6967466      0.7798044      8.5615039    
+        30   1.5026644      1.4718046      0.78461914     9.4308883    
+        40   1.4881235      1.4586031      0.79494919     9.6135307    
+        50   1.6193439      1.6144665      0.81119835     9.2594114    
+        60   1.7405127      1.7576881      0.82966956     8.9525458    
+        70   1.7758506      1.7999706      0.84538866     8.9719793    
+        80   1.7574736      1.7806782      0.85780732     9.1938511    
+        90   1.7492232      1.7720284      0.86895259     9.3714617    
+       100   1.7800292      1.807315       0.88044504     9.3874107    
+       110   1.8442295      1.878681       0.89278276     9.2585436    
+       120   1.9193695      1.9667163      0.90556381     9.0683654    
+       130   1.9885753      2.0478097      0.91782871     8.8815507    
+       140   2.04662        2.1105827      0.92850319     8.718882     
+       150   2.0957046      2.1672706      0.93677238     8.5718869    
+       160   2.144595       2.2210801      0.94188484     8.4089161    
+       170   2.1802133      2.2626399      0.9429713      8.2775682    
+       180   2.1868284      2.2696504      0.93931537     8.2321283    
+       190   2.1838369      2.2706873      0.93069783     8.1970105    
+       200   2.1943436      2.2865542      0.91717737     8.0854148    
+       210   2.2029439      2.2912731      0.89906796     7.9589187    
+       220   2.1891494      2.2768232      0.87764254     7.9016509    
+       230   2.1677848      2.2493747      0.85497463     7.8690125    
+       240   2.156695       2.2377486      0.83255207     7.8020978    
+       250   2.142758       2.2237662      0.81090722     7.7510242    
+       260   2.1177881      2.1967699      0.79016944     7.7477503    
+       270   2.0862408      2.1669583      0.77040874     7.7740216    
+       280   2.0676515      2.1446262      0.75157955     7.7544068    
+       290   2.0645498      2.1425534      0.73343008     7.6746729    
+       300   2.0563664      2.1358776      0.71562279     7.6114783    
+       310   2.0390115      2.1198472      0.69809211     7.581719     
+       320   2.0209035      2.1063385      0.68093855     7.5540946    
+       330   2.012488       2.1037583      0.66418283     7.4896097    
+       340   2.0166095      2.1094212      0.64762479     7.3779677    
+       350   2.0172861      2.1072653      0.63109595     7.2807114    
+       360   2.0065768      2.0803788      0.6147802      7.2283814    
+       370   1.9970858      2.0639903      0.59905362     7.1747592    
+       380   1.9925189      2.056563       0.58395055     7.103506     
+       390   1.9935388      2.0546596      0.56945318     7.010305     
+       400   2.0020199      2.0632095      0.55532013     6.8883647    
+       410   2.009157       2.0732883      0.54128082     6.771521     
+       420   2.0081687      2.0785184      0.52711525     6.6868076    
+       430   1.9990498      2.0705469      0.51283203     6.6343482    
+       440   1.9891528      2.0586814      0.4986104      6.5888679    
+       450   1.9829175      2.0465778      0.4846738      6.5332233    
+       460   1.9745599      2.031067       0.4711878      6.4903915    
+       470   1.9581101      2.006674       0.45837961     6.4836654    
+       480   1.9367964      1.9732882      0.44656667     6.501731     
+       490   1.9258333      1.9561395      0.43605676     6.4879447    
+       500   1.9287         1.9571319      0.42678362     6.4296036    
+       510   1.9274696      1.9569118      0.41856553     6.3949919    
+       520   1.9100149      1.9392424      0.41134511     6.4307452    
+       530   1.8827127      1.9059412      0.40536565     6.5126603    
+       540   1.8660696      1.8912024      0.40096324     6.5610607    
+       550   1.8701883      1.9043254      0.3982457      6.536251     
+       560   1.8842923      1.9289528      0.39698123     6.4785367    
+       570   1.8906147      1.9462124      0.39684504     6.4547374    
+       580   1.8895472      1.9472747      0.39763233     6.4630103    
+       590   1.895375       1.9551336      0.39926725     6.449517     
+       600   1.9115711      1.9737109      0.40163655     6.3995241    
+       610   1.92823        1.9851787      0.404506       6.3499339    
+       620   1.9360678      1.9889572      0.40767569     6.3367514    
+       630   1.9346853      1.9836719      0.41105958     6.3637995    
+       640   1.9266095      1.9757908      0.41472954     6.4212842    
+       650   1.9213863      1.9719496      0.41879537     6.4707692    
+       660   1.922962       1.9702923      0.42332926     6.4949933    
+       670   1.9238956      1.9707534      0.42836303     6.5212631    
+       680   1.9212675      1.9740379      0.43388709     6.5608915    
+       690   1.9210314      1.976311       0.43982007     6.5904702    
+       700   1.928081       1.9868449      0.44610463     6.5915021    
+       710   1.9428895      2.0044235      0.45257857     6.5616141    
+       720   1.9554783      2.0176139      0.45898384     6.5367529    
+       730   1.969838       2.0327907      0.46505662     6.5017635    
+       740   1.9840204      2.0467126      0.47058703     6.4649226    
+       750   1.9946633      2.0526929      0.47535832     6.4399342    
+       760   2.0018048      2.0535606      0.47924291     6.4280737    
+       770   1.9991703      2.0483426      0.48222842     6.4537535    
+       780   1.9850797      2.0312444      0.48443072     6.5234271    
+       790   1.9691589      2.0154006      0.4861158      6.5995894    
+       800   1.9612641      2.0031407      0.48754831     6.6430968    
+       810   1.9637155      2.0074142      0.48891261     6.6444644    
+       820   1.9691691      2.0110229      0.49018604     6.6304512    
+       830   1.9763962      2.0190998      0.49130448     6.6060594    
+       840   1.9908278      2.0352615      0.49213189     6.5510683    
+       850   2.0105715      2.0558403      0.49238435     6.4743276    
+       860   2.0227982      2.0645732      0.49173076     6.4260863    
+       870   2.015555       2.064081       0.48998228     6.4528588    
+       880   1.9889672      2.0320831      0.48722022     6.5532269    
+       890   1.9632172      2.0025881      0.48392295     6.6494723    
+       900   1.9527429      1.9887196      0.48054642     6.6846937    
+       910   1.9567815      1.9953408      0.47726539     6.6606541    
+       920   1.9666996      2.0084955      0.47397593     6.6100666    
+       930   1.9702885      2.014774       0.47048741     6.5805871    
+       940   1.9661802      2.0116846      0.46671831     6.579539     
+       950   1.9576953      1.9960728      0.46273983     6.5967841    
+       960   1.9428073      1.9802284      0.45879028     6.6395002    
+       970   1.9256011      1.9584581      0.45515059     6.6916425    
+       980   1.913512       1.9478848      0.45214528     6.7233279    
+       990   1.9174938      1.9449699      0.44994026     6.6943867    
+      1000   1.9365527      1.9663901      0.44852349     6.6101761    
+Loop time of 0.324261 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 266452.077 tau/day, 3083.936 timesteps/s, 8.558 Matom-step/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19361    | 0.19361    | 0.19361    |   0.0 | 59.71
+Neigh   | 0.025544   | 0.025544   | 0.025544   |   0.0 |  7.88
+Comm    | 0.0023292  | 0.0023292  | 0.0023292  |   0.0 |  0.72
+Output  | 0.0046269  | 0.0046269  | 0.0046269  |   0.0 |  1.43
+Modify  | 0.092779   | 0.092779   | 0.092779   |   0.0 | 28.61
+Other   |            | 0.005374   |            |       |  1.66
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            527 ave         527 max         527 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24332 ave       24332 max       24332 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.7682883
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable        Vadd            equal $J*lx*ly/count(bulk)
+variable        Vadd            equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity        bulk zero linear
+velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix             GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify     GD energy yes
+
+run             ${stabil}
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387
+
+@Article{strong_water_2017,
+title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
+volume = {121},
+number = {1},
+url = {https://doi.org/10.1021/acs.jpcb.6b09387},
+doi = {10.1021/acs.jpcb.6b09387},
+urldate = {2016-12-07},
+journal = {J.~Phys.\ Chem.~B},
+author = {Strong, Steven E. and Eaves, Joel D.},
+year = {2017},
+pages = {189--207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      1000   1.9477212      1.9663901      0.45928547     6.6176422    
+      1010   1.9617328      1.9828061      0.45840963     6.555968     
+      1020   1.9570976      1.9825696      0.45782895     6.5690613    
+      1030   1.9356292      1.9690101      0.45753984     6.6493822    
+      1040   1.9174914      1.9448868      0.4577768      6.7171474    
+      1050   1.9202482      1.9432766      0.4588733      6.7039634    
+      1060   1.9419998      1.9718217      0.46086407     6.617366     
+      1070   1.9666048      1.996346       0.46339522     6.5207175    
+      1080   1.9775489      2.0078489      0.46608862     6.4794239    
+      1090   1.9725172      2.0005028      0.46876174     6.5044299    
+      1100   1.9659582      1.9931537      0.47147394     6.5409107    
+      1110   1.9670607      1.9965504      0.47432892     6.5527414    
+      1120   1.9716302      1.9984924      0.47732198     6.5530022    
+      1130   1.9752703      2.0057031      0.48043914     6.5579379    
+      1140   1.976368       2.0061152      0.48358744     6.5719123    
+      1150   1.9748014      2.0056689      0.48673155     6.5957896    
+      1160   1.9729115      2.0036854      0.48986563     6.6200102    
+      1170   1.9702742      2.0016461      0.49302426     6.6455948    
+      1180   1.9680418      1.9978705      0.49625385     6.6697165    
+      1190   1.9640159      1.9937501      0.49962311     6.7004634    
+      1200   1.9616719      1.9932085      0.50320747     6.7253219    
+      1210   1.9658831      1.9985624      0.50702861     6.7242078    
+      1220   1.9790884      2.0132679      0.51100573     6.688483     
+      1230   1.9946749      2.0324782      0.51491484     6.6422423    
+      1240   2.0039182      2.0484588      0.5184382      6.6190292    
+      1250   2.0033685      2.0545791      0.52130299     6.6322608    
+      1260   1.9991533      2.0533011      0.52339221     6.6590872    
+      1270   1.9969511      2.0571182      0.5246505      6.6789676    
+      1280   1.9911353      2.0488281      0.52501304     6.7125634    
+      1290   1.9712819      2.0209437      0.52460315     6.7967237    
+      1300   1.9486195      1.9967749      0.5238106      6.886265     
+      1310   1.951612       2.0051749      0.52294383     6.8723332    
+      1320   1.9800953      2.0397207      0.52186525     6.7537937    
+      1330   2.0084961      2.0723584      0.52001894     6.6279995    
+      1340   2.021654       2.085105       0.51675149     6.554461     
+      1350   2.0193685      2.0672662      0.5117514      6.5349176    
+      1360   2.0084017      2.0471065      0.50518646     6.5453141    
+      1370   1.994978       2.030683       0.49737164     6.5627932    
+      1380   1.9781978      2.0044236      0.48871071     6.5903683    
+      1390   1.9572368      1.9833426      0.47978207     6.6326472    
+      1400   1.9400481      1.956474       0.47117436     6.6600696    
+      1410   1.9380218      1.9552501      0.46336325     6.6314231    
+      1420   1.9494747      1.9681145      0.45642218     6.5527615    
+      1430   1.9610978      1.9824506      0.4501938      6.4763851    
+      1440   1.9639503      1.9890985      0.44452289     6.4375535    
+      1450   1.9560428      1.9821594      0.43936988     6.4453654    
+      1460   1.9399344      1.9627639      0.43486138     6.488055     
+      1470   1.9247229      1.9440629      0.43123378     6.5292381    
+      1480   1.9213375      1.9369273      0.42866841     6.5271097    
+      1490   1.9265729      1.9383637      0.42719968     6.4940959    
+      1500   1.930987       1.9416689      0.4267225      6.4673585    
+      1510   1.9303444      1.9418498      0.42714462     6.4648027    
+      1520   1.9258423      1.940384       0.42844066     6.4834098    
+      1530   1.9131202      1.9296653      0.4306338      6.5390881    
+      1540   1.8990016      1.9101025      0.43386405     6.6052091    
+      1550   1.9012878      1.9120047      0.43834036     6.6147792    
+      1560   1.9153287      1.9388751      0.44404054     6.5851781    
+      1570   1.9266928      1.9596147      0.45057056     6.5705776    
+      1580   1.9358289      1.9745564      0.45744022     6.5674622    
+      1590   1.9415248      1.9818707      0.46425451     6.5778534    
+      1600   1.9466876      1.98498        0.47075833     6.5878483    
+      1610   1.9557175      1.9930268      0.47674103     6.5777205    
+      1620   1.9712902      2.0112337      0.48200984     6.5367922    
+      1630   1.9900646      2.0303946      0.48631888     6.4790095    
+      1640   1.9960901      2.039173       0.48947508     6.4661574    
+      1650   1.9879046      2.0329046      0.49151173     6.504063     
+      1660   1.9832967      2.0325843      0.49266284     6.5255647    
+      1670   1.9875656      2.034783       0.49313513     6.5093662    
+      1680   1.9967654      2.0492931      0.49299896     6.4699787    
+      1690   2.0025957      2.0532539      0.49216931     6.4389613    
+      1700   2.0022202      2.0424508      0.49070612     6.4276702    
+      1710   2.0083188      2.0437945      0.48879489     6.3909243    
+      1720   2.0178792      2.0439212      0.48646135     6.3411063    
+      1730   2.0210944      2.0444299      0.48367905     6.3141106    
+      1740   2.0170566      2.0337564      0.48044951     6.3158785    
+      1750   2.0099049      2.0231598      0.47693196     6.3313851    
+      1760   1.9990395      2.0132651      0.47329842     6.3631889    
+      1770   1.9823237      1.9969291      0.46970233     6.4208124    
+      1780   1.9640169      1.9798655      0.4663519      6.4879798    
+      1790   1.9457657      1.9626633      0.46348315     6.557165     
+      1800   1.9253222      1.9443136      0.46134123     6.6365286    
+      1810   1.9123385      1.9339816      0.46011796     6.6879846    
+      1820   1.9098744      1.9287702      0.45993599     6.7001355    
+      1830   1.9096278      1.9220243      0.460898       6.7020982    
+      1840   1.9223081      1.9378963      0.46303724     6.6558132    
+      1850   1.9481113      1.9718786      0.46616351     6.5618175    
+      1860   1.9704143      1.9931969      0.46987208     6.484088     
+      1870   1.9864974      2.017655       0.47377416     6.4360445    
+      1880   1.993165       2.0276398      0.47750238     6.4296162    
+      1890   1.9852177      2.0249022      0.48088382     6.4843765    
+      1900   1.9692398      2.0101062      0.4839255      6.5735477    
+      1910   1.9516968      1.9893586      0.48689095     6.6692995    
+      1920   1.9380452      1.9750949      0.49014596     6.7488323    
+      1930   1.9323223      1.9719977      0.49399992     6.7947629    
+      1940   1.9402144      1.9786701      0.49859677     6.7846787    
+      1950   1.9589972      1.9956447      0.50392573     6.7291499    
+      1960   1.979631       2.0201087      0.50984934     6.6648708    
+      1970   2.0002749      2.0392081      0.51605302     6.6026647    
+      1980   2.0143746      2.0524405      0.52221277     6.5687042    
+      1990   2.0166553      2.0466885      0.5281276      6.5835144    
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+Loop time of 0.33442 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 258357.633 tau/day, 2990.250 timesteps/s, 8.298 Matom-step/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.19616    | 0.19616    | 0.19616    |   0.0 | 58.66
+Neigh   | 0.023799   | 0.023799   | 0.023799   |   0.0 |  7.12
+Comm    | 0.0022819  | 0.0022819  | 0.0022819  |   0.0 |  0.68
+Output  | 0.0046967  | 0.0046967  | 0.0046967  |   0.0 |  1.40
+Modify  | 0.10212    | 0.10212    | 0.10212    |   0.0 | 30.54
+Other   |            | 0.005366   |            |       |  1.60
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            530 ave         530 max         530 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24370 ave       24370 max       24370 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24370
+Ave neighs/atom = 8.781982
+Neighbor list builds = 35
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable        Fapp equal f_GD[1]
+compute         vxBulk bulk reduce sum vx
+compute         vyBulk bulk reduce sum vy
+variable        invVol equal 1.0/(lx*ly)
+variable        jx equal c_vxBulk*${invVol}
+variable        jx equal c_vxBulk*0.00025
+variable        jy equal c_vyBulk*${invVol}
+variable        jy equal c_vyBulk*0.00025
+variable        curr_step equal step
+variable        p_Fapp format Fapp %.3f
+variable        p_jx format jx %.5g
+variable        p_jy format jy %.5g
+fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute         spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable        dYnew equal ${dY}/10
+variable        dYnew equal 3.07692307692308/10
+compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
+compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
+fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
+fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify     7 sort id
+
+run             ${run}
+run             2000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+      2010   2.011712       2.0399428      0.53937165     6.6546944    
+      2020   2.0177252      2.0516588      0.54483848     6.6575988    
+      2030   2.0192267      2.054258       0.55012466     6.6761208    
+      2040   2.0155308      2.0513866      0.55518707     6.7132509    
+      2050   2.016831       2.0539288      0.56007247     6.7306192    
+      2060   2.0213378      2.0690043      0.56479732     6.7330132    
+      2070   2.0292987      2.0799825      0.56913353     6.7186216    
+      2080   2.0342188      2.0900923      0.57283821     6.7098434    
+      2090   2.0376411      2.096351       0.57566175     6.6998818    
+      2100   2.053128       2.1238481      0.57727694     6.637431     
+      2110   2.0783941      2.1609599      0.5768993      6.5304031    
+      2120   2.0887269      2.1760645      0.57341638     6.4706853    
+      2130   2.06944        2.1522354      0.5659988      6.5099284    
+      2140   2.0380605      2.115767       0.55466476     6.5802578    
+      2150   2.0195872      2.0868424      0.54025148     6.5885111    
+      2160   2.0061251      2.069266       0.52417244     6.5682875    
+      2170   1.992682       2.0526743      0.50812177     6.5470052    
+      2180   1.9816004      2.0352692      0.49354583     6.5244099    
+      2190   1.9688265      2.0226679      0.4811848      6.5185172    
+      2200   1.9574266      2.000155       0.47107703     6.5176047    
+      2210   1.9502736      1.9925522      0.46298224     6.5078398    
+      2220   1.9475332      1.9936032      0.45641728     6.4850252    
+      2230   1.9545128      2.0045053      0.45087489     6.4291405    
+      2240   1.9627871      2.0112148      0.44588526     6.3715676    
+      2250   1.9617694      2.0073769      0.44121477     6.3541518    
+      2260   1.9579423      2.0079137      0.43675541     6.3542735    
+      2270   1.9475845      1.998983       0.43243494     6.3854071    
+      2280   1.9253275      1.9715083      0.42839782     6.464845     
+      2290   1.8996763      1.9456257      0.42496367     6.5591177    
+      2300   1.8823546      1.9240543      0.42247729     6.6211062    
+      2310   1.8844318      1.9216768      0.42116372     6.6085376    
+      2320   1.8965287      1.933936       0.42103218     6.5584198    
+      2330   1.902103       1.9433708      0.421956       6.5350698    
+      2340   1.9061826      1.950462       0.42378825     6.5228738    
+      2350   1.9180306      1.961141       0.42644522     6.489172     
+      2360   1.9296124      1.9748542      0.42981448     6.4628168    
+      2370   1.9328566      1.9718181      0.43373762     6.4721746    
+      2380   1.9360042      1.9769998      0.43819906     6.4840942    
+      2390   1.9387073      1.9778749      0.44317927     6.49778      
+      2400   1.9445619      1.9882647      0.4486142      6.4971899    
+      2410   1.9553344      1.9997412      0.45435544     6.4749774    
+      2420   1.9710783      2.0211926      0.46019236     6.4320181    
+      2430   1.9903873      2.046553       0.46575694     6.3751343    
+      2440   2.0041158      2.0721071      0.47060398     6.3415121    
+      2450   2.0020392      2.0728953      0.47431806     6.3708096    
+      2460   1.9839851      2.0568906      0.47681718     6.465129     
+      2470   1.9566365      2.0258852      0.47838596     6.5966256    
+      2480   1.929674       2.0032606      0.47952215     6.7260074    
+      2490   1.9153613      1.990031       0.48061628     6.8035919    
+      2500   1.9188373      1.9920514      0.4819225      6.8075788    
+      2510   1.9371656      2.0138698      0.48343533     6.7492701    
+      2520   1.9566481      2.0340995      0.48485699     6.6821181    
+      2530   1.9636141      2.0389496      0.48583392     6.6581326    
+      2540   1.9585172      2.0207113      0.48622314     6.6762792    
+      2550   1.9516934      2.0024186      0.48621721     6.6980104    
+      2560   1.9509543      1.9960852      0.48612286     6.6946311    
+      2570   1.9601672      2.0072552      0.48602872     6.6528934    
+      2580   1.973804       2.0230879      0.48576601     6.5942862    
+      2590   1.9788378      2.034436       0.48505027     6.5689819    
+      2600   1.9716493      2.0208578      0.48368043     6.5897554    
+      2610   1.9618006      2.007098       0.48174365     6.6188626    
+      2620   1.9631458      2.0075461      0.4793429      6.6026194    
+      2630   1.9706918      2.0174955      0.47638698     6.5591053    
+      2640   1.9759585      2.0213828      0.47264742     6.5198595    
+      2650   1.9761708      2.0225139      0.46794373     6.4977306    
+      2660   1.9611574      2.0083871      0.46221598     6.5299021    
+      2670   1.9342882      1.9720247      0.45576624     6.6034695    
+      2680   1.9142009      1.9520382      0.44913109     6.6474082    
+      2690   1.9052096      1.9428107      0.4426988      6.645123     
+      2700   1.902446       1.9459937      0.43672046     6.6152926    
+      2710   1.9099036      1.9594727      0.43120889     6.5473804    
+      2720   1.9180788      1.9767479      0.42599739     6.4792536    
+      2730   1.9142892      1.9798275      0.42092791     6.4604982    
+      2740   1.9019844      1.9674244      0.41601841     6.4795855    
+      2750   1.8895632      1.958412       0.41144638     6.5037424    
+      2760   1.8824401      1.9494985      0.40739848     6.5113925    
+      2770   1.8852759      1.9525073      0.40398809     6.484535     
+      2780   1.8998168      1.9664907      0.40114076     6.4159782    
+      2790   1.9153937      1.9810349      0.39863439     6.346934     
+      2800   1.9162707      1.9824285      0.39627973     6.3364828    
+      2810   1.9087999      1.9666258      0.39408314     6.360755     
+      2820   1.9073152      1.956153       0.39226387     6.3655719    
+      2830   1.9091743      1.9493705      0.39098546     6.3595054    
+      2840   1.9042021      1.9424118      0.39036698     6.381752     
+      2850   1.8901401      1.9353495      0.39057524     6.4417859    
+      2860   1.872943       1.915215       0.39190057     6.5158585    
+      2870   1.8732626      1.9181551      0.39474702     6.5269257    
+      2880   1.8931021      1.9396049      0.39938934     6.467715     
+      2890   1.9217069      1.9733171      0.40581935     6.3811936    
+      2900   1.9452213      1.9949806      0.41374968     6.3217226    
+      2910   1.9591065      2.0105363      0.42280483     6.3087055    
+      2920   1.9649158      2.0234068      0.43256139     6.3353204    
+      2930   1.9647653      2.0265233      0.4425691      6.3902862    
+      2940   1.9623876      2.0281154      0.45237409     6.4560778    
+      2950   1.9591057      2.0276078      0.46164197     6.5239614    
+      2960   1.9556907      2.0254377      0.47016674     6.5883236    
+      2970   1.9524475      2.0203546      0.47782337     6.6457078    
+      2980   1.9556442      2.0212175      0.48459527     6.6731473    
+      2990   1.9663638      2.0285202      0.49047217     6.667322     
+      3000   1.976263       2.0326354      0.49540098     6.6601492    
+      3010   1.9734917      2.0251301      0.49938916     6.6970878    
+      3020   1.955368       1.9974693      0.50265656     6.7865104    
+      3030   1.9476644      1.9780945      0.50564273     6.8327176    
+      3040   1.9584769      1.9887952      0.50867872     6.8046262    
+      3050   1.9705616      2.0030557      0.51168699     6.7669575    
+      3060   1.9766986      2.0112576      0.51444822     6.74919      
+      3070   1.9766671      2.0076853      0.51685838     6.7523339    
+      3080   1.9763383      2.0045916      0.51896849     6.7532253    
+      3090   1.9855877      2.0260371      0.52081442     6.7160131    
+      3100   2.0011042      2.042205       0.52215192     6.653598     
+      3110   2.0039819      2.0511266      0.52275172     6.6355885    
+      3120   1.9958773      2.0457899      0.52253307     6.6565817    
+      3130   1.9933925      2.04521        0.52158082     6.6543706    
+      3140   1.9936643      2.0477262      0.51996279     6.639564     
+      3150   1.9921223      2.0455965      0.51768794     6.6291901    
+      3160   1.9914788      2.0365842      0.51483187     6.6154874    
+      3170   1.9922866      2.0422451      0.51144092     6.5976334    
+      3180   1.9872806      2.0376593      0.50747923     6.6043774    
+      3190   1.9708577      2.0198422      0.50308657     6.6551127    
+      3200   1.9534272      1.9982319      0.49857904     6.7093718    
+      3210   1.9423425      1.9876311      0.49429833     6.7370529    
+      3220   1.941974       1.984738       0.49043179     6.7218879    
+      3230   1.9456357      1.9916666      0.48697785     6.6917144    
+      3240   1.9392412      1.9874858      0.48388805     6.7004046    
+      3250   1.9312152      1.9814714      0.4812083      6.7175714    
+      3260   1.9364393      1.9840125      0.47897357     6.6870787    
+      3270   1.9490184      1.9871802      0.47715672     6.6308261    
+      3280   1.9578901      1.9917218      0.47568803     6.589659     
+      3290   1.9598612      1.9918098      0.47449561     6.5756965    
+      3300   1.9538424      1.9845316      0.47357576     6.5931068    
+      3310   1.944957       1.9676243      0.47302774     6.6211221    
+      3320   1.9479975      1.9720828      0.47296613     6.6058089    
+      3330   1.9569283      1.98719        0.47330356     6.5698601    
+      3340   1.9558114      1.9861834      0.47383928     6.5729191    
+      3350   1.9461606      1.9777192      0.47452365     6.6090135    
+      3360   1.942095       1.9776297      0.47540879     6.6255417    
+      3370   1.9482423      1.981145       0.47643851     6.6032207    
+      3380   1.9564098      1.992645       0.47752314     6.5736007    
+      3390   1.9607986      2.0006048      0.47852085     6.5587348    
+      3400   1.9595637      2.0047228      0.47933656     6.5656692    
+      3410   1.9628181      2.013785       0.47991082     6.5570579    
+      3420   1.9698466      2.0200788      0.48018617     6.536373     
+      3430   1.969877       2.0210764      0.48013786     6.543084     
+      3440   1.96327        2.0103631      0.47979187     6.5761448    
+      3450   1.9566516      1.9996494      0.47933398     6.6098616    
+      3460   1.9511915      1.9976175      0.47891646     6.6401481    
+      3470   1.9410601      1.9950284      0.47859124     6.6862584    
+      3480   1.9307395      1.98193        0.47840998     6.7307929    
+      3490   1.9206678      1.9678856      0.47853003     6.7702613    
+      3500   1.9139405      1.955324       0.47914241     6.7934071    
+      3510   1.9206383      1.957176       0.48041531     6.763312     
+      3520   1.9449301      1.9816996      0.4823109      6.6651453    
+      3530   1.9752924      2.0115126      0.48452681     6.5438659    
+      3540   1.9951599      2.037759       0.48660439     6.463461     
+      3550   2.00071        2.0413872      0.48813252     6.4405933    
+      3560   1.9939017      2.0277566      0.48901382     6.4684771    
+      3570   1.9766844      2.0031366      0.48946452     6.5392906    
+      3580   1.9600495      1.9790718      0.48988281     6.6106541    
+      3590   1.9522334      1.9727673      0.49062615     6.6517495    
+      3600   1.9522007      1.9829458      0.49183552     6.6635632    
+      3610   1.9614098      1.9992781      0.49340617     6.6407777    
+      3620   1.9739926      2.0159629      0.49511752     6.6062456    
+      3630   1.9726539      2.0152219      0.49675445     6.6254361    
+      3640   1.9613098      2.0017247      0.49829011     6.6828523    
+      3650   1.9577727      2.0000723      0.49991877     6.7111788    
+      3660   1.9626403      2.0037309      0.50175296     6.7072182    
+      3670   1.9603974      1.9937256      0.50383808     6.7277464    
+      3680   1.9532611      1.9846903      0.50638428     6.766139     
+      3690   1.9541656      1.9798331      0.50962883     6.7752527    
+      3700   1.9656726      1.9951191      0.51377056     6.7462001    
+      3710   1.9834474      2.0193011      0.5187681      6.6957856    
+      3720   2.0017372      2.0396413      0.52433682     6.6470375    
+      3730   2.0109702      2.0469463      0.53011728     6.6363717    
+      3740   2.0096859      2.0458572      0.53588234     6.6682277    
+      3750   2.0066189      2.0519843      0.54153099     6.7085484    
+      3760   2.0096126      2.0561094      0.54689937     6.7250788    
+      3770   2.0117777      2.0668795      0.55183559     6.7400961    
+      3780   2.0154601      2.0763941      0.55607392     6.7423369    
+      3790   2.0313954      2.0972106      0.55930714     6.6920109    
+      3800   2.0496133      2.1176374      0.56110467     6.6271089    
+      3810   2.0553084      2.1205041      0.56098738     6.6034667    
+      3820   2.0478771      2.1131255      0.5587031      6.6239895    
+      3830   2.0342107      2.0991257      0.55418078     6.6632309    
+      3840   2.0142205      2.0767164      0.5475632      6.7196407    
+      3850   1.9879527      2.0516847      0.53919956     6.7932756    
+      3860   1.9593315      2.0232738      0.52966135     6.8686984    
+      3870   1.9362884      1.9952027      0.51970091     6.9156688    
+      3880   1.9292997      1.988308       0.50996281     6.8957697    
+      3890   1.9372437      1.9978667      0.50073928     6.8160964    
+      3900   1.949918       2.0107188      0.49208883     6.7186535    
+      3910   1.9547594      2.0160936      0.48397839     6.6537347    
+      3920   1.9543568      2.0191268      0.47640162     6.6136066    
+      3930   1.9582199      2.020036       0.46933873     6.5629723    
+      3940   1.9644632      2.0304626      0.4627222      6.5077173    
+      3950   1.9645883      2.030183       0.45644411     6.4795254    
+      3960   1.9546999      2.0197243      0.45050582     6.4943661    
+      3970   1.9424307      2.0063453      0.44500624     6.5237706    
+      3980   1.9281472      1.9910524      0.44010499     6.5640156    
+      3990   1.9168821      1.976369       0.43594016     6.592621     
+      4000   1.9150056      1.9752502      0.43256473     6.5855641    
+Loop time of 0.696491 on 1 procs for 2000 steps with 2775 atoms
+
+Performance: 248100.709 tau/day, 2871.536 timesteps/s, 7.969 Matom-step/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.39664    | 0.39664    | 0.39664    |   0.0 | 56.95
+Neigh   | 0.051502   | 0.051502   | 0.051502   |   0.0 |  7.39
+Comm    | 0.0047546  | 0.0047546  | 0.0047546  |   0.0 |  0.68
+Output  | 0.0095092  | 0.0095092  | 0.0095092  |   0.0 |  1.37
+Modify  | 0.22322    | 0.22322    | 0.22322    |   0.0 | 32.05
+Other   |            | 0.01087    |            |       |  1.56
+
+Nlocal:           2775 ave        2775 max        2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            512 ave         512 max         512 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          24313 ave       24313 max       24313 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24313
+Ave neighs/atom = 8.7614414
+Neighbor list builds = 75
+Dangerous builds = 0
+Total wall time: 0:00:01

examples/PACKAGES/flow_gauss/log.6Dec23.GD.g++.4

@@ -0,0 +1,941 @@
+LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable        dump_rate       equal 50
+variable        thermo_rate     equal 10
+
+#equilibration time (timesteps)
+variable        equil           equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable        stabil          equal 1000
+
+#data collection time (timesteps)
+variable        run             equal 2000
+
+#length of pipe
+variable        L               equal 30
+
+#width of pipe
+variable        d               equal 20
+
+#flux (mass/sigma*tau)
+variable        J               equal 0.1
+
+#simulation box dimensions
+variable        Lx              equal 100
+variable        Ly              equal 40
+
+#bulk fluid density
+variable        dens            equal 0.8
+
+#lattice spacing for wall atoms
+variable        aWall           equal 1.0 #1.7472
+
+#timestep
+variable        ts              equal 0.001
+
+#temperature
+variable        T               equal 2.0
+
+#thermostat damping constant
+variable        tdamp           equal ${ts}*100
+variable        tdamp           equal 0.001*100
+
+units           lj
+dimension       2
+atom_style      atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable        rhoWall         equal ${aWall}^(-2)
+variable        rhoWall         equal 1^(-2)
+lattice         sq ${rhoWall}
+lattice         sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable        L1 equal round($L/${aWall})*${aWall}
+variable        L1 equal round(30/${aWall})*${aWall}
+variable        L1 equal round(30/1)*${aWall}
+variable        L1 equal round(30/1)*1
+variable        d1 equal round($d/${aWall})*${aWall}
+variable        d1 equal round(20/${aWall})*${aWall}
+variable        d1 equal round(20/1)*${aWall}
+variable        d1 equal round(20/1)*1
+variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable        Ly1 equal round(40/${aWall})*${aWall}
+variable        Ly1 equal round(40/1)*${aWall}
+variable        Ly1 equal round(40/1)*1
+variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable        Lx1 equal round(100/${aWall})*${aWall}
+variable        Lx1 equal round(100/1)*${aWall}
+variable        Lx1 equal round(100/1)*1
+
+#create simulation box
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+variable        ly2 equal ${Ly1}/2
+variable        ly2 equal 40/2
+region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 ${lx2} -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -${ly2} ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 ${ly2} -0.1 0.1 units box
+region          simbox block -50 50 -20 20 -0.1 0.1 units box
+create_box      2 simbox
+Created orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  4 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass            1 1.0           #fluid atoms
+mass            2 1.0           #wall atoms
+
+pair_style      lj/cut 2.5
+pair_modify     shift yes
+pair_coeff      1 1 1.0 1.0 2.5
+pair_coeff      1 2 1.0 1.0 1.12246
+pair_coeff      2 2 0.0 0.0
+
+neigh_modify  exclude type 2 2
+
+timestep        ${ts}
+timestep        0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms    2 box
+Created 4000 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.000 seconds
+
+#define region which is "walled off"
+variable        dhalf equal ${d1}/2
+variable        dhalf equal 20/2
+variable        Lhalf equal ${L1}/2
+variable        Lhalf equal 30/2
+region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
+region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
+region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
+region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
+region          outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group           outside region outsidewall
+3349 atoms in group outside
+delete_atoms    group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable        x1 equal ${Lhalf}-${aWall}
+variable        x1 equal 15-${aWall}
+variable        x1 equal 15-1
+variable        y1 equal ${dhalf}+${aWall}
+variable        y1 equal 10+${aWall}
+variable        y1 equal 10+1
+region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region          insideWall union 2 insideTop insideBot
+group           insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms    group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable        atrue equal ${dens}^(-1/2)
+variable        atrue equal 0.8^(-1/2)
+variable        ay equal round(${atrue}/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/${aWall})*${aWall}
+variable        ay equal round(1.11803398874989/1)*${aWall}
+variable        ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable        ax equal (${ay}*${dens})^(-1)
+variable        ax equal (1*${dens})^(-1)
+variable        ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable        Lx1 equal round(${Lx}/${ax})*${ax}
+variable        Lx1 equal round(100/${ax})*${ax}
+variable        Lx1 equal round(100/1.25)*${ax}
+variable        Lx1 equal round(100/1.25)*1.25
+variable        lx2 equal ${Lx1}/2
+variable        lx2 equal 100/2
+change_box      all x final -${lx2} ${lx2} units box
+change_box      all x final -50 ${lx2} units box
+change_box      all x final -50 50 units box
+Changing box ...
+  orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+
+#define new lattice
+lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable        delta equal 0.001
+variable        Ldelt equal ${Lhalf}+${delta}
+variable        Ldelt equal 15+${delta}
+variable        Ldelt equal 15+0.001
+variable        dDelt equal ${dhalf}-${delta}
+variable        dDelt equal 10-${delta}
+variable        dDelt equal 10-0.001
+region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
+region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
+
+region          bulk union 3 left pipe right
+create_atoms    1 region bulk
+Created 2675 atoms
+  using lattice units in orthogonal box = (-50 -20 -0.1) to (50 20 0.1)
+  create_atoms CPU = 0.000 seconds
+
+group           bulk type 1
+2675 atoms in group bulk
+group           wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms    overlap 0.9 bulk wall
+System init for delete_atoms ...
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) command delete_atoms, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/2d
+      bin: standard
+  (2) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor        0.3 bin
+neigh_modify    delay 0 every 1 check yes
+neigh_modify    exclude group wall wall
+
+velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable        NperBox equal 8.0
+
+#calculate box sizes
+variable        boxSide equal sqrt(${NperBox}/${dens})
+variable        boxSide equal sqrt(8/${dens})
+variable        boxSide equal sqrt(8/0.8)
+variable        nX equal round(lx/${boxSide})
+variable        nX equal round(lx/3.16227766016838)
+variable        nY equal round(ly/${boxSide})
+variable        nY equal round(ly/3.16227766016838)
+variable        dX equal lx/${nX}
+variable        dX equal lx/32
+variable        dY equal ly/${nY}
+variable        dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute         myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute         myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo          ${thermo_rate}
+thermo          10
+thermo_style    custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify     55 sort id
+# dump_modify     56 sort id
+run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 72 29 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/2d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.068 | 3.069 | 3.071 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+Loop time of 1.90125e-06 on 4 procs for 0 steps with 2775 atoms
+
+26.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.901e-06  |            |       |100.00
+
+Nlocal:         693.75 ave         800 max         578 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         266.25 ave         325 max         198 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs:         6601.5 ave        8000 max        5147 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.5156757
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump          55
+# undump          56
+
+#####################################################################
+#equilibrate without GD
+
+fix             nvt bulk nvt temp $T $T ${tdamp}
+fix             nvt bulk nvt temp 2 $T ${tdamp}
+fix             nvt bulk nvt temp 2 2 ${tdamp}
+fix             nvt bulk nvt temp 2 2 0.1
+fix_modify      nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1391)
+fix             2 bulk enforce2d
+
+run             ${equil}
+run             1000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+         0   2              2.054601       0.77892922     7.3417096    
+        10   1.9173668      1.9381538      0.77877698     7.6702283    
+        20   1.7033651      1.6967466      0.7798044      8.5615039    
+        30   1.5026644      1.4718046      0.78461914     9.4308883    
+        40   1.4881235      1.4586031      0.79494919     9.6135307    
+        50   1.6193439      1.6144665      0.81119835     9.2594114    
+        60   1.7405127      1.7576881      0.82966956     8.9525458    
+        70   1.7758506      1.7999706      0.84538866     8.9719793    
+        80   1.7574736      1.7806782      0.85780732     9.1938511    
+        90   1.7492232      1.7720284      0.86895259     9.3714617    
+       100   1.7800292      1.807315       0.88044504     9.3874107    
+       110   1.8442295      1.878681       0.89278276     9.2585436    
+       120   1.9193695      1.9667163      0.90556381     9.0683654    
+       130   1.9885753      2.0478097      0.91782871     8.8815507    
+       140   2.04662        2.1105827      0.92850319     8.718882     
+       150   2.0957046      2.1672706      0.93677238     8.5718869    
+       160   2.144595       2.2210801      0.94188484     8.4089161    
+       170   2.1802133      2.2626399      0.9429713      8.2775682    
+       180   2.1868284      2.2696504      0.93931537     8.2321283    
+       190   2.1838369      2.2706873      0.93069783     8.1970105    
+       200   2.1943436      2.2865542      0.91717737     8.0854148    
+       210   2.2029439      2.2912731      0.89906796     7.9589187    
+       220   2.1891494      2.2768232      0.87764254     7.9016509    
+       230   2.1677848      2.2493747      0.85497463     7.8690125    
+       240   2.156695       2.2377486      0.83255207     7.8020978    
+       250   2.142758       2.2237662      0.81090722     7.7510242    
+       260   2.1177881      2.1967699      0.79016944     7.7477503    
+       270   2.0862408      2.1669583      0.77040874     7.7740216    
+       280   2.0676515      2.1446262      0.75157955     7.7544068    
+       290   2.0645498      2.1425534      0.73343008     7.6746729    
+       300   2.0563664      2.1358776      0.71562279     7.6114783    
+       310   2.0390115      2.1198472      0.69809211     7.581719     
+       320   2.0209035      2.1063385      0.68093855     7.5540946    
+       330   2.012488       2.1037583      0.66418283     7.4896097    
+       340   2.0166095      2.1094212      0.64762479     7.3779677    
+       350   2.0172861      2.1072653      0.63109595     7.2807114    
+       360   2.0065768      2.0803788      0.6147802      7.2283814    
+       370   1.9970858      2.0639903      0.59905362     7.1747592    
+       380   1.9925189      2.056563       0.58395055     7.103506     
+       390   1.9935388      2.0546596      0.56945318     7.010305     
+       400   2.0020199      2.0632095      0.55532013     6.8883647    
+       410   2.009157       2.0732883      0.54128082     6.771521     
+       420   2.0081687      2.0785184      0.52711525     6.6868076    
+       430   1.9990498      2.0705469      0.51283203     6.6343482    
+       440   1.9891528      2.0586814      0.4986104      6.5888679    
+       450   1.9829175      2.0465778      0.4846738      6.5332233    
+       460   1.9745599      2.031067       0.4711878      6.4903915    
+       470   1.9581101      2.006674       0.45837961     6.4836654    
+       480   1.9367964      1.9732882      0.44656667     6.501731     
+       490   1.9258333      1.9561395      0.43605676     6.4879447    
+       500   1.9287         1.9571319      0.42678362     6.4296036    
+       510   1.9274696      1.9569118      0.41856553     6.3949919    
+       520   1.9100149      1.9392424      0.41134511     6.4307452    
+       530   1.8827127      1.9059412      0.40536565     6.5126603    
+       540   1.8660696      1.8912024      0.40096324     6.5610607    
+       550   1.8701883      1.9043254      0.3982457      6.536251     
+       560   1.8842923      1.9289528      0.39698123     6.4785367    
+       570   1.8906147      1.9462124      0.39684504     6.4547374    
+       580   1.8895472      1.9472747      0.39763233     6.4630103    
+       590   1.895375       1.9551336      0.39926725     6.449517     
+       600   1.9115711      1.9737109      0.40163655     6.3995241    
+       610   1.92823        1.9851787      0.404506       6.3499339    
+       620   1.9360678      1.9889572      0.40767569     6.3367514    
+       630   1.9346853      1.9836719      0.41105958     6.3637995    
+       640   1.9266095      1.9757908      0.41472954     6.4212842    
+       650   1.9213863      1.9719496      0.41879537     6.4707692    
+       660   1.922962       1.9702923      0.42332926     6.4949933    
+       670   1.9238956      1.9707534      0.42836303     6.5212631    
+       680   1.9212675      1.9740379      0.43388709     6.5608915    
+       690   1.9210314      1.976311       0.43982007     6.5904702    
+       700   1.928081       1.9868449      0.44610463     6.5915021    
+       710   1.9428895      2.0044235      0.45257857     6.5616141    
+       720   1.9554783      2.0176139      0.45898384     6.5367529    
+       730   1.969838       2.0327907      0.46505662     6.5017635    
+       740   1.9840204      2.0467126      0.47058703     6.4649226    
+       750   1.9946633      2.0526929      0.47535832     6.4399342    
+       760   2.0018048      2.0535606      0.47924291     6.4280737    
+       770   1.9991703      2.0483426      0.48222842     6.4537535    
+       780   1.9850797      2.0312444      0.48443072     6.5234271    
+       790   1.9691589      2.0154006      0.4861158      6.5995894    
+       800   1.9612641      2.0031407      0.48754831     6.6430968    
+       810   1.9637155      2.0074142      0.48891261     6.6444644    
+       820   1.9691691      2.0110229      0.49018604     6.6304512    
+       830   1.9763962      2.0190998      0.49130448     6.6060594    
+       840   1.9908278      2.0352615      0.49213189     6.5510683    
+       850   2.0105715      2.0558403      0.49238435     6.4743276    
+       860   2.0227982      2.0645732      0.49173076     6.4260863    
+       870   2.015555       2.064081       0.48998228     6.4528588    
+       880   1.9889672      2.0320831      0.48722022     6.5532269    
+       890   1.9632172      2.0025881      0.48392295     6.6494723    
+       900   1.9527429      1.9887196      0.48054642     6.6846937    
+       910   1.9567815      1.9953408      0.47726539     6.6606541    
+       920   1.9666996      2.0084955      0.47397593     6.6100666    
+       930   1.9702885      2.014774       0.47048741     6.5805871    
+       940   1.9661802      2.0116846      0.46671831     6.579539     
+       950   1.9576953      1.9960728      0.46273983     6.5967841    
+       960   1.9428073      1.9802284      0.45879028     6.6395002    
+       970   1.9256011      1.9584581      0.45515059     6.6916425    
+       980   1.913512       1.9478848      0.45214528     6.7233279    
+       990   1.9174938      1.9449699      0.44994026     6.6943867    
+      1000   1.9365527      1.9663901      0.44852349     6.6101761    
+Loop time of 0.136245 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 634150.810 tau/day, 7339.708 timesteps/s, 20.368 Matom-step/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05652    | 0.058835   | 0.061144   |   0.7 | 43.18
+Neigh   | 0.0077706  | 0.0082387  | 0.0086435  |   0.4 |  6.05
+Comm    | 0.0079304  | 0.010631   | 0.013709   |   2.5 |  7.80
+Output  | 0.003516   | 0.0036313  | 0.0038326  |   0.2 |  2.67
+Modify  | 0.045283   | 0.048616   | 0.052008   |   1.3 | 35.68
+Other   |            | 0.006293   |            |       |  4.62
+
+Nlocal:         693.75 ave         800 max         584 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         255.25 ave         323 max         192 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs:           6083 ave        7383 max        4741 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.7682883
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable        Vadd            equal $J*lx*ly/count(bulk)
+variable        Vadd            equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity        bulk zero linear
+velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix             GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify     GD energy yes
+
+run             ${stabil}
+run             1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387
+
+@Article{strong_water_2017,
+title = {The Dynamics of Water in Porous Two-Dimensional Crystals},
+volume = {121},
+number = {1},
+url = {https://doi.org/10.1021/acs.jpcb.6b09387},
+doi = {10.1021/acs.jpcb.6b09387},
+urldate = {2016-12-07},
+journal = {J.~Phys.\ Chem.~B},
+author = {Strong, Steven E. and Eaves, Joel D.},
+year = {2017},
+pages = {189--207}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.131 | 3.132 | 3.133 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      1000   1.9477212      1.9663901      0.45928547     6.6176422    
+      1010   1.9617328      1.9828061      0.45840963     6.555968     
+      1020   1.9570976      1.9825696      0.45782895     6.5690613    
+      1030   1.9356292      1.9690101      0.45753984     6.6493822    
+      1040   1.9174914      1.9448868      0.4577768      6.7171474    
+      1050   1.9202482      1.9432766      0.4588733      6.7039634    
+      1060   1.9419998      1.9718217      0.46086407     6.617366     
+      1070   1.9666048      1.996346       0.46339522     6.5207175    
+      1080   1.9775489      2.0078489      0.46608862     6.4794239    
+      1090   1.9725172      2.0005028      0.46876174     6.5044299    
+      1100   1.9659582      1.9931537      0.47147394     6.5409107    
+      1110   1.9670607      1.9965504      0.47432892     6.5527414    
+      1120   1.9716302      1.9984924      0.47732198     6.5530022    
+      1130   1.9752703      2.0057031      0.48043914     6.5579379    
+      1140   1.976368       2.0061152      0.48358744     6.5719123    
+      1150   1.9748014      2.0056689      0.48673155     6.5957896    
+      1160   1.9729115      2.0036854      0.48986563     6.6200102    
+      1170   1.9702742      2.0016461      0.49302426     6.6455948    
+      1180   1.9680418      1.9978705      0.49625385     6.6697165    
+      1190   1.9640159      1.9937501      0.49962311     6.7004634    
+      1200   1.9616719      1.9932085      0.50320747     6.7253219    
+      1210   1.9658831      1.9985624      0.50702861     6.7242078    
+      1220   1.9790884      2.0132679      0.51100573     6.688483     
+      1230   1.9946749      2.0324782      0.51491484     6.6422423    
+      1240   2.0039182      2.0484588      0.5184382      6.6190292    
+      1250   2.0033685      2.0545791      0.52130299     6.6322608    
+      1260   1.9991533      2.0533011      0.52339221     6.6590872    
+      1270   1.9969511      2.0571182      0.5246505      6.6789676    
+      1280   1.9911353      2.0488281      0.52501304     6.7125634    
+      1290   1.9712819      2.0209437      0.52460315     6.7967237    
+      1300   1.9486195      1.9967749      0.5238106      6.886265     
+      1310   1.951612       2.0051749      0.52294383     6.8723332    
+      1320   1.9800953      2.0397207      0.52186525     6.7537937    
+      1330   2.0084961      2.0723584      0.52001894     6.6279995    
+      1340   2.021654       2.085105       0.51675149     6.554461     
+      1350   2.0193685      2.0672662      0.5117514      6.5349176    
+      1360   2.0084017      2.0471065      0.50518646     6.5453141    
+      1370   1.994978       2.030683       0.49737164     6.5627932    
+      1380   1.9781978      2.0044236      0.48871071     6.5903683    
+      1390   1.9572368      1.9833426      0.47978207     6.6326472    
+      1400   1.9400481      1.956474       0.47117436     6.6600696    
+      1410   1.9380218      1.9552501      0.46336325     6.6314231    
+      1420   1.9494747      1.9681145      0.45642218     6.5527615    
+      1430   1.9610978      1.9824506      0.4501938      6.4763851    
+      1440   1.9639503      1.9890985      0.44452289     6.4375535    
+      1450   1.9560428      1.9821594      0.43936988     6.4453654    
+      1460   1.9399344      1.9627639      0.43486138     6.488055     
+      1470   1.9247229      1.9440629      0.43123378     6.5292381    
+      1480   1.9213375      1.9369273      0.42866841     6.5271097    
+      1490   1.9265729      1.9383637      0.42719968     6.4940959    
+      1500   1.930987       1.9416689      0.4267225      6.4673585    
+      1510   1.9303444      1.9418498      0.42714462     6.4648027    
+      1520   1.9258423      1.940384       0.42844066     6.4834098    
+      1530   1.9131202      1.9296653      0.4306338      6.5390881    
+      1540   1.8990016      1.9101025      0.43386405     6.6052091    
+      1550   1.9012878      1.9120047      0.43834036     6.6147792    
+      1560   1.9153287      1.9388751      0.44404054     6.5851781    
+      1570   1.9266928      1.9596147      0.45057056     6.5705776    
+      1580   1.9358289      1.9745564      0.45744022     6.5674622    
+      1590   1.9415248      1.9818707      0.46425451     6.5778534    
+      1600   1.9466876      1.98498        0.47075833     6.5878483    
+      1610   1.9557175      1.9930268      0.47674103     6.5777205    
+      1620   1.9712902      2.0112337      0.48200984     6.5367922    
+      1630   1.9900646      2.0303946      0.48631888     6.4790095    
+      1640   1.9960901      2.039173       0.48947508     6.4661574    
+      1650   1.9879046      2.0329046      0.49151173     6.504063     
+      1660   1.9832967      2.0325843      0.49266284     6.5255647    
+      1670   1.9875656      2.034783       0.49313513     6.5093662    
+      1680   1.9967654      2.0492931      0.49299896     6.4699787    
+      1690   2.0025957      2.0532539      0.49216931     6.4389613    
+      1700   2.0022202      2.0424508      0.49070612     6.4276702    
+      1710   2.0083188      2.0437945      0.48879489     6.3909243    
+      1720   2.0178792      2.0439212      0.48646135     6.3411063    
+      1730   2.0210944      2.0444299      0.48367905     6.3141106    
+      1740   2.0170566      2.0337564      0.48044951     6.3158785    
+      1750   2.0099049      2.0231598      0.47693196     6.3313851    
+      1760   1.9990395      2.0132651      0.47329842     6.3631889    
+      1770   1.9823237      1.9969291      0.46970233     6.4208124    
+      1780   1.9640169      1.9798655      0.4663519      6.4879798    
+      1790   1.9457657      1.9626633      0.46348315     6.557165     
+      1800   1.9253222      1.9443136      0.46134123     6.6365286    
+      1810   1.9123385      1.9339816      0.46011796     6.6879846    
+      1820   1.9098744      1.9287702      0.45993599     6.7001355    
+      1830   1.9096278      1.9220243      0.460898       6.7020982    
+      1840   1.9223081      1.9378963      0.46303724     6.6558132    
+      1850   1.9481113      1.9718786      0.46616351     6.5618175    
+      1860   1.9704143      1.9931969      0.46987208     6.484088     
+      1870   1.9864974      2.017655       0.47377416     6.4360445    
+      1880   1.993165       2.0276398      0.47750238     6.4296162    
+      1890   1.9852177      2.0249022      0.48088382     6.4843765    
+      1900   1.9692398      2.0101062      0.4839255      6.5735477    
+      1910   1.9516968      1.9893586      0.48689095     6.6692995    
+      1920   1.9380452      1.9750949      0.49014596     6.7488323    
+      1930   1.9323223      1.9719977      0.49399992     6.7947629    
+      1940   1.9402144      1.9786701      0.49859677     6.7846787    
+      1950   1.9589972      1.9956447      0.50392573     6.7291499    
+      1960   1.979631       2.0201087      0.50984934     6.6648708    
+      1970   2.0002749      2.0392081      0.51605302     6.6026647    
+      1980   2.0143746      2.0524405      0.52221277     6.5687042    
+      1990   2.0166553      2.0466885      0.5281276      6.5835144    
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+Loop time of 0.141455 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 610793.635 tau/day, 7069.371 timesteps/s, 19.618 Matom-step/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05683    | 0.060353   | 0.062989   |   1.0 | 42.67
+Neigh   | 0.0072596  | 0.0077408  | 0.0081397  |   0.4 |  5.47
+Comm    | 0.0075975  | 0.010647   | 0.014725   |   3.0 |  7.53
+Output  | 0.0035631  | 0.0036749  | 0.0038919  |   0.2 |  2.60
+Modify  | 0.050043   | 0.052936   | 0.05613    |   1.2 | 37.42
+Other   |            | 0.006104   |            |       |  4.32
+
+Nlocal:         693.75 ave         799 max         589 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            259 ave         320 max         196 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:         6092.5 ave        7344 max        4845 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24370
+Ave neighs/atom = 8.781982
+Neighbor list builds = 35
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable        Fapp equal f_GD[1]
+compute         vxBulk bulk reduce sum vx
+compute         vyBulk bulk reduce sum vy
+variable        invVol equal 1.0/(lx*ly)
+variable        jx equal c_vxBulk*${invVol}
+variable        jx equal c_vxBulk*0.00025
+variable        jy equal c_vyBulk*${invVol}
+variable        jy equal c_vyBulk*0.00025
+variable        curr_step equal step
+variable        p_Fapp format Fapp %.3f
+variable        p_jx format jx %.5g
+variable        p_jy format jy %.5g
+fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute         spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable        dYnew equal ${dY}/10
+variable        dYnew equal 3.07692307692308/10
+compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
+compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
+fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
+fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify     7 sort id
+
+run             ${run}
+run             2000
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 5.139 | 5.14 | 5.141 Mbytes
+   Step         c_myT          c_myTp         TotEng         Press     
+      2000   2.0130617      2.0424179      0.53381506     6.6234083    
+      2010   2.011712       2.0399428      0.53937165     6.6546944    
+      2020   2.0177252      2.0516588      0.54483848     6.6575988    
+      2030   2.0192267      2.054258       0.55012466     6.6761208    
+      2040   2.0155308      2.0513866      0.55518707     6.7132509    
+      2050   2.016831       2.0539288      0.56007247     6.7306192    
+      2060   2.0213378      2.0690043      0.56479732     6.7330132    
+      2070   2.0292987      2.0799825      0.56913353     6.7186216    
+      2080   2.0342188      2.0900923      0.57283821     6.7098434    
+      2090   2.0376411      2.096351       0.57566175     6.6998818    
+      2100   2.053128       2.1238481      0.57727694     6.637431     
+      2110   2.0783941      2.1609599      0.5768993      6.5304031    
+      2120   2.0887269      2.1760645      0.57341638     6.4706853    
+      2130   2.06944        2.1522354      0.5659988      6.5099284    
+      2140   2.0380605      2.115767       0.55466476     6.5802578    
+      2150   2.0195872      2.0868424      0.54025148     6.5885111    
+      2160   2.0061251      2.069266       0.52417244     6.5682875    
+      2170   1.992682       2.0526743      0.50812177     6.5470052    
+      2180   1.9816004      2.0352692      0.49354583     6.5244099    
+      2190   1.9688265      2.0226679      0.4811848      6.5185172    
+      2200   1.9574266      2.000155       0.47107703     6.5176047    
+      2210   1.9502736      1.9925522      0.46298224     6.5078398    
+      2220   1.9475332      1.9936032      0.45641728     6.4850252    
+      2230   1.9545128      2.0045053      0.45087489     6.4291405    
+      2240   1.9627871      2.0112148      0.44588526     6.3715676    
+      2250   1.9617694      2.0073769      0.44121477     6.3541518    
+      2260   1.9579423      2.0079137      0.43675541     6.3542735    
+      2270   1.9475845      1.998983       0.43243494     6.3854071    
+      2280   1.9253275      1.9715083      0.42839782     6.464845     
+      2290   1.8996763      1.9456257      0.42496367     6.5591177    
+      2300   1.8823546      1.9240543      0.42247729     6.6211062    
+      2310   1.8844318      1.9216768      0.42116372     6.6085376    
+      2320   1.8965287      1.933936       0.42103218     6.5584198    
+      2330   1.902103       1.9433708      0.421956       6.5350698    
+      2340   1.9061826      1.950462       0.42378825     6.5228738    
+      2350   1.9180306      1.961141       0.42644522     6.489172     
+      2360   1.9296124      1.9748542      0.42981448     6.4628168    
+      2370   1.9328566      1.9718181      0.43373762     6.4721746    
+      2380   1.9360042      1.9769998      0.43819906     6.4840942    
+      2390   1.9387073      1.9778749      0.44317927     6.49778      
+      2400   1.9445619      1.9882647      0.4486142      6.4971899    
+      2410   1.9553344      1.9997412      0.45435544     6.4749774    
+      2420   1.9710783      2.0211926      0.46019236     6.4320181    
+      2430   1.9903873      2.046553       0.46575694     6.3751343    
+      2440   2.0041158      2.0721071      0.47060398     6.3415121    
+      2450   2.0020392      2.0728953      0.47431806     6.3708096    
+      2460   1.9839851      2.0568906      0.47681718     6.465129     
+      2470   1.9566365      2.0258852      0.47838596     6.5966256    
+      2480   1.929674       2.0032606      0.47952215     6.7260074    
+      2490   1.9153613      1.990031       0.48061628     6.8035919    
+      2500   1.9188373      1.9920514      0.4819225      6.8075788    
+      2510   1.9371656      2.0138698      0.48343533     6.7492701    
+      2520   1.9566481      2.0340995      0.48485699     6.6821181    
+      2530   1.9636141      2.0389496      0.48583392     6.6581326    
+      2540   1.9585172      2.0207113      0.48622314     6.6762792    
+      2550   1.9516934      2.0024186      0.48621721     6.6980104    
+      2560   1.9509543      1.9960852      0.48612286     6.6946311    
+      2570   1.9601672      2.0072552      0.48602872     6.6528934    
+      2580   1.973804       2.0230879      0.48576601     6.5942862    
+      2590   1.9788378      2.034436       0.48505027     6.5689819    
+      2600   1.9716493      2.0208578      0.48368043     6.5897554    
+      2610   1.9618006      2.007098       0.48174365     6.6188626    
+      2620   1.9631458      2.0075461      0.4793429      6.6026194    
+      2630   1.9706918      2.0174955      0.47638698     6.5591053    
+      2640   1.9759585      2.0213828      0.47264742     6.5198595    
+      2650   1.9761708      2.0225139      0.46794373     6.4977306    
+      2660   1.9611574      2.0083871      0.46221598     6.5299021    
+      2670   1.9342882      1.9720247      0.45576624     6.6034695    
+      2680   1.9142009      1.9520382      0.44913109     6.6474082    
+      2690   1.9052096      1.9428107      0.4426988      6.645123     
+      2700   1.902446       1.9459937      0.43672046     6.6152926    
+      2710   1.9099036      1.9594727      0.43120889     6.5473804    
+      2720   1.9180788      1.9767479      0.42599739     6.4792536    
+      2730   1.9142892      1.9798275      0.42092791     6.4604982    
+      2740   1.9019844      1.9674244      0.41601841     6.4795855    
+      2750   1.8895632      1.958412       0.41144638     6.5037424    
+      2760   1.8824401      1.9494985      0.40739848     6.5113925    
+      2770   1.8852759      1.9525073      0.40398809     6.484535     
+      2780   1.8998168      1.9664907      0.40114076     6.4159782    
+      2790   1.9153937      1.9810349      0.39863439     6.346934     
+      2800   1.9162707      1.9824285      0.39627973     6.3364828    
+      2810   1.9087999      1.9666258      0.39408314     6.360755     
+      2820   1.9073152      1.956153       0.39226387     6.3655719    
+      2830   1.9091743      1.9493705      0.39098546     6.3595054    
+      2840   1.9042021      1.9424118      0.39036698     6.381752     
+      2850   1.8901401      1.9353495      0.39057524     6.4417859    
+      2860   1.872943       1.915215       0.39190057     6.5158585    
+      2870   1.8732626      1.9181551      0.39474702     6.5269257    
+      2880   1.8931021      1.9396049      0.39938934     6.467715     
+      2890   1.9217069      1.9733171      0.40581935     6.3811936    
+      2900   1.9452213      1.9949806      0.41374968     6.3217226    
+      2910   1.9591065      2.0105363      0.42280483     6.3087055    
+      2920   1.9649158      2.0234068      0.43256139     6.3353204    
+      2930   1.9647653      2.0265233      0.4425691      6.3902862    
+      2940   1.9623876      2.0281154      0.45237409     6.4560778    
+      2950   1.9591057      2.0276078      0.46164197     6.5239614    
+      2960   1.9556907      2.0254377      0.47016674     6.5883236    
+      2970   1.9524475      2.0203546      0.47782337     6.6457078    
+      2980   1.9556442      2.0212175      0.48459527     6.6731473    
+      2990   1.9663638      2.0285202      0.49047217     6.667322     
+      3000   1.976263       2.0326354      0.49540098     6.6601492    
+      3010   1.9734917      2.0251301      0.49938916     6.6970878    
+      3020   1.955368       1.9974693      0.50265656     6.7865104    
+      3030   1.9476644      1.9780945      0.50564273     6.8327176    
+      3040   1.9584769      1.9887952      0.50867872     6.8046262    
+      3050   1.9705616      2.0030557      0.51168699     6.7669575    
+      3060   1.9766986      2.0112576      0.51444822     6.74919      
+      3070   1.9766671      2.0076853      0.51685838     6.7523339    
+      3080   1.9763383      2.0045916      0.51896849     6.7532253    
+      3090   1.9855877      2.0260371      0.52081441     6.7160131    
+      3100   2.0011042      2.042205       0.52215192     6.653598     
+      3110   2.0039819      2.0511266      0.52275172     6.6355885    
+      3120   1.9958773      2.0457899      0.52253307     6.6565817    
+      3130   1.9933925      2.04521        0.52158082     6.6543706    
+      3140   1.9936643      2.0477262      0.51996279     6.639564     
+      3150   1.9921223      2.0455965      0.51768794     6.6291901    
+      3160   1.9914788      2.0365842      0.51483187     6.6154874    
+      3170   1.9922866      2.0422451      0.51144091     6.5976334    
+      3180   1.9872806      2.0376593      0.50747923     6.6043774    
+      3190   1.9708577      2.0198422      0.50308657     6.6551127    
+      3200   1.9534272      1.9982319      0.49857904     6.7093718    
+      3210   1.9423425      1.9876311      0.49429833     6.7370529    
+      3220   1.941974       1.984738       0.49043179     6.7218879    
+      3230   1.9456357      1.9916666      0.48697785     6.6917144    
+      3240   1.9392412      1.9874858      0.48388805     6.7004046    
+      3250   1.9312152      1.9814714      0.4812083      6.7175714    
+      3260   1.9364393      1.9840125      0.47897357     6.6870787    
+      3270   1.9490184      1.9871802      0.47715672     6.6308261    
+      3280   1.9578901      1.9917218      0.47568803     6.5896589    
+      3290   1.9598612      1.9918098      0.47449561     6.5756965    
+      3300   1.9538424      1.9845316      0.47357576     6.5931068    
+      3310   1.944957       1.9676243      0.47302774     6.6211221    
+      3320   1.9479975      1.9720828      0.47296613     6.6058089    
+      3330   1.9569283      1.98719        0.47330356     6.5698601    
+      3340   1.9558114      1.9861834      0.47383928     6.5729191    
+      3350   1.9461606      1.9777192      0.47452365     6.6090135    
+      3360   1.942095       1.9776297      0.47540879     6.6255417    
+      3370   1.9482423      1.981145       0.47643851     6.6032207    
+      3380   1.9564098      1.992645       0.47752314     6.5736007    
+      3390   1.9607986      2.0006048      0.47852085     6.5587349    
+      3400   1.9595637      2.0047228      0.47933656     6.5656692    
+      3410   1.9628181      2.013785       0.47991082     6.5570579    
+      3420   1.9698466      2.0200788      0.48018617     6.536373     
+      3430   1.969877       2.0210764      0.48013786     6.543084     
+      3440   1.96327        2.0103631      0.47979187     6.5761448    
+      3450   1.9566516      1.9996494      0.47933398     6.6098616    
+      3460   1.9511915      1.9976175      0.47891646     6.6401481    
+      3470   1.9410601      1.9950284      0.47859124     6.6862584    
+      3480   1.9307395      1.98193        0.47840998     6.7307929    
+      3490   1.9206678      1.9678856      0.47853003     6.7702613    
+      3500   1.9139405      1.955324       0.47914241     6.7934071    
+      3510   1.9206383      1.9571761      0.48041531     6.763312     
+      3520   1.9449301      1.9816996      0.4823109      6.6651452    
+      3530   1.9752924      2.0115126      0.48452681     6.5438659    
+      3540   1.9951599      2.037759       0.48660438     6.463461     
+      3550   2.00071        2.0413872      0.48813252     6.4405933    
+      3560   1.9939017      2.0277566      0.48901382     6.4684771    
+      3570   1.9766844      2.0031366      0.48946452     6.5392906    
+      3580   1.9600494      1.9790718      0.48988281     6.6106542    
+      3590   1.9522334      1.9727673      0.49062615     6.6517495    
+      3600   1.9522007      1.9829458      0.49183552     6.6635632    
+      3610   1.9614098      1.9992781      0.49340617     6.6407777    
+      3620   1.9739926      2.0159629      0.49511752     6.6062456    
+      3630   1.9726539      2.0152219      0.49675445     6.6254361    
+      3640   1.9613098      2.0017247      0.49829012     6.6828523    
+      3650   1.9577727      2.0000723      0.49991877     6.7111789    
+      3660   1.9626403      2.0037309      0.50175296     6.7072182    
+      3670   1.9603974      1.9937256      0.50383808     6.7277464    
+      3680   1.9532611      1.9846903      0.50638429     6.766139     
+      3690   1.9541656      1.9798331      0.50962883     6.7752527    
+      3700   1.9656726      1.9951191      0.51377056     6.7462001    
+      3710   1.9834474      2.0193011      0.5187681      6.6957856    
+      3720   2.0017373      2.0396413      0.52433682     6.6470375    
+      3730   2.0109702      2.0469463      0.53011728     6.6363717    
+      3740   2.0096858      2.0458572      0.53588234     6.6682278    
+      3750   2.0066189      2.0519842      0.54153099     6.7085484    
+      3760   2.0096126      2.0561094      0.54689937     6.7250789    
+      3770   2.0117777      2.0668795      0.55183559     6.7400962    
+      3780   2.0154601      2.0763941      0.55607392     6.7423369    
+      3790   2.0313954      2.0972106      0.55930714     6.6920109    
+      3800   2.0496133      2.1176374      0.56110467     6.6271089    
+      3810   2.0553084      2.1205041      0.56098738     6.6034668    
+      3820   2.0478771      2.1131255      0.5587031      6.6239896    
+      3830   2.0342107      2.0991257      0.55418078     6.6632309    
+      3840   2.0142205      2.0767165      0.54756321     6.7196407    
+      3850   1.9879527      2.0516847      0.53919957     6.7932756    
+      3860   1.9593315      2.0232738      0.52966136     6.8686983    
+      3870   1.9362884      1.9952027      0.51970092     6.9156687    
+      3880   1.9292997      1.9883081      0.50996282     6.8957696    
+      3890   1.9372438      1.9978667      0.50073929     6.8160963    
+      3900   1.949918       2.0107188      0.49208883     6.7186535    
+      3910   1.9547594      2.0160936      0.48397839     6.6537348    
+      3920   1.9543567      2.0191268      0.47640162     6.6136067    
+      3930   1.9582199      2.0200359      0.46933873     6.5629726    
+      3940   1.9644631      2.0304625      0.4627222      6.5077177    
+      3950   1.9645882      2.0301829      0.45644411     6.4795258    
+      3960   1.9546999      2.0197242      0.45050583     6.4943664    
+      3970   1.9424307      2.0063453      0.44500625     6.5237707    
+      3980   1.9281472      1.9910524      0.440105       6.5640156    
+      3990   1.9168821      1.9763691      0.43594018     6.592621     
+      4000   1.9150056      1.9752502      0.43256475     6.585564     
+Loop time of 0.29535 on 4 procs for 2000 steps with 2775 atoms
+
+Performance: 585068.702 tau/day, 6771.628 timesteps/s, 18.791 Matom-step/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.11499    | 0.12105    | 0.12753    |   1.6 | 40.99
+Neigh   | 0.015593   | 0.01655    | 0.017426   |   0.6 |  5.60
+Comm    | 0.011343   | 0.020696   | 0.029105   |   5.0 |  7.01
+Output  | 0.0076551  | 0.010557   | 0.01165    |   1.6 |  3.57
+Modify  | 0.10677    | 0.11421    | 0.1196     |   1.4 | 38.67
+Other   |            | 0.01228    |            |       |  4.16
+
+Nlocal:         693.75 ave         801 max         584 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:         256.25 ave         313 max         200 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:        6078.25 ave        7398 max        4746 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24313
+Ave neighs/atom = 8.7614414
+Neighbor list builds = 75
+Dangerous builds = 0
+Total wall time: 0:00:00

examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.1

@@ -1,909 +0,0 @@
-LAMMPS (6 Jul 2017)
-  using 1 OpenMP thread(s) per MPI task
-#LAMMPS input script
-#in.GD
-#see README for details
-
-###############################################################################
-#initialize variables
-clear
-  using 1 OpenMP thread(s) per MPI task
-
-#frequency for outputting info (timesteps)
-variable        dump_rate       equal 50
-variable        thermo_rate     equal 10
-
-#equilibration time (timesteps)
-variable        equil           equal 1000
-
-#stabilization time (timesteps to reach steady-state)
-variable        stabil          equal 1000
-
-#data collection time (timesteps)
-variable        run             equal 2000
-
-#length of pipe
-variable        L               equal 30
-
-#width of pipe
-variable        d               equal 20
-
-#flux (mass/sigma*tau)
-variable        J               equal 0.1
-
-#simulation box dimensions
-variable        Lx              equal 100
-variable        Ly              equal 40
-
-#bulk fluid density
-variable        dens            equal 0.8
-
-#lattice spacing for wall atoms
-variable        aWall           equal 1.0 #1.7472
-
-#timestep
-variable        ts              equal 0.001
-
-#temperature
-variable        T               equal 2.0
-
-#thermostat damping constant
-variable        tdamp           equal ${ts}*100
-variable        tdamp           equal 0.001*100
-
-units           lj
-dimension       2
-atom_style      atomic
-
-
-###############################################################################
-#create box
-
-#create lattice with the spacing aWall
-variable        rhoWall         equal ${aWall}^(-2)
-variable        rhoWall         equal 1^(-2)
-lattice         sq ${rhoWall}
-lattice         sq 1
-Lattice spacing in x,y,z = 1 1 1
-
-#modify input dimensions to be multiples of aWall
-variable        L1 equal round($L/${aWall})*${aWall}
-variable        L1 equal round(30/${aWall})*${aWall}
-variable        L1 equal round(30/1)*${aWall}
-variable        L1 equal round(30/1)*1
-variable        d1 equal round($d/${aWall})*${aWall}
-variable        d1 equal round(20/${aWall})*${aWall}
-variable        d1 equal round(20/1)*${aWall}
-variable        d1 equal round(20/1)*1
-variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
-variable        Ly1 equal round(40/${aWall})*${aWall}
-variable        Ly1 equal round(40/1)*${aWall}
-variable        Ly1 equal round(40/1)*1
-variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
-variable        Lx1 equal round(100/${aWall})*${aWall}
-variable        Lx1 equal round(100/1)*${aWall}
-variable        Lx1 equal round(100/1)*1
-
-#create simulation box
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-variable        ly2 equal ${Ly1}/2
-variable        ly2 equal 40/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 20 0 0.1 units box
-create_box      2 simbox
-Created orthogonal box = (-50 -20 0) to (50 20 0.1)
-  1 by 1 by 1 MPI processor grid
-
-#####################################################################
-#set up potential
-
-mass            1 1.0           #fluid atoms
-mass            2 1.0           #wall atoms
-
-pair_style      lj/cut 2.5
-pair_modify     shift yes
-pair_coeff      1 1 1.0 1.0 2.5
-pair_coeff      1 2 1.0 1.0 1.12246
-pair_coeff      2 2 0.0 0.0
-
-neigh_modify  exclude type 2 2
-
-timestep        ${ts}
-timestep        0.001
-
-#####################################################################
-#create atoms
-
-#create wall atoms everywhere
-create_atoms    2 box
-Created 4000 atoms
-
-#define region which is "walled off"
-variable        dhalf equal ${d1}/2
-variable        dhalf equal 20/2
-variable        Lhalf equal ${L1}/2
-variable        Lhalf equal 30/2
-region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
-region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
-region          outsidewall union 2 walltop wallbot side out
-
-#remove wall atoms outside wall region
-group           outside region outsidewall
-3349 atoms in group outside
-delete_atoms    group outside
-Deleted 3349 atoms, new total = 651
-
-#remove wall atoms that aren't on edge of wall region
-variable        x1 equal ${Lhalf}-${aWall}
-variable        x1 equal 15-${aWall}
-variable        x1 equal 15-1
-variable        y1 equal ${dhalf}+${aWall}
-variable        y1 equal 10+${aWall}
-variable        y1 equal 10+1
-region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
-region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
-region          insideWall union 2 insideTop insideBot
-group           insideWall region insideWall
-551 atoms in group insideWall
-delete_atoms    group insideWall
-Deleted 551 atoms, new total = 100
-
-#define new lattice, to give correct fluid density
-#y lattice const must be a multiple of aWall
-variable        atrue equal ${dens}^(-1/2)
-variable        atrue equal 0.8^(-1/2)
-variable        ay equal round(${atrue}/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/1)*${aWall}
-variable        ay equal round(1.11803398874989/1)*1
-
-#choose x lattice const to give correct density
-variable        ax equal (${ay}*${dens})^(-1)
-variable        ax equal (1*${dens})^(-1)
-variable        ax equal (1*0.8)^(-1)
-
-#change Lx to be multiple of ax
-variable        Lx1 equal round(${Lx}/${ax})*${ax}
-variable        Lx1 equal round(100/${ax})*${ax}
-variable        Lx1 equal round(100/1.25)*${ax}
-variable        Lx1 equal round(100/1.25)*1.25
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-change_box      all x final -${lx2} ${lx2} units box
-change_box      all x final -50 ${lx2} units box
-change_box      all x final -50 50 units box
-  orthogonal box = (-50 -20 0) to (50 20 0.1)
-
-#define new lattice
-lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-Lattice spacing in x,y,z = 1.25 1 1
-
-#fill in rest of box with bulk particles
-variable        delta equal 0.001
-variable        Ldelt equal ${Lhalf}+${delta}
-variable        Ldelt equal 15+${delta}
-variable        Ldelt equal 15+0.001
-variable        dDelt equal ${dhalf}-${delta}
-variable        dDelt equal 10-${delta}
-variable        dDelt equal 10-0.001
-region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
-region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
-region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
-region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
-region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
-
-region          bulk union 3 left pipe right
-create_atoms    1 region bulk
-Created 2675 atoms
-
-group           bulk type 1
-2675 atoms in group bulk
-group           wall type 2
-100 atoms in group wall
-
-#remove atoms that are too close to wall
-delete_atoms    overlap 0.9 bulk wall
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command delete_atoms, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Deleted 0 atoms, new total = 2775
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes
-neigh_modify    exclude group wall wall
-
-velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
-velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
-
-#####################################################################
-#set up PUT
-#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
-
-#average number of particles per box, Evans and Morriss used 2.0
-variable        NperBox equal 8.0
-
-#calculate box sizes
-variable        boxSide equal sqrt(${NperBox}/${dens})
-variable        boxSide equal sqrt(8/${dens})
-variable        boxSide equal sqrt(8/0.8)
-variable        nX equal round(lx/${boxSide})
-variable        nX equal round(lx/3.16227766016838)
-variable        nY equal round(ly/${boxSide})
-variable        nY equal round(ly/3.16227766016838)
-variable        dX equal lx/${nX}
-variable        dX equal lx/32
-variable        dY equal ly/${nY}
-variable        dY equal ly/13
-
-#temperature of fluid (excluding wall)
-compute         myT bulk temp
-
-#profile-unbiased temperature of fluid
-compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 13
-
-#thermo setup
-thermo          ${thermo_rate}
-thermo          10
-thermo_style    custom step c_myT c_myTp etotal press
-
-#dump initial configuration
-# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
-# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
-# dump_modify     55 sort id
-# dump_modify     56 sort id
-run             0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 2775 atoms
-
-314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    510 ave 510 max 510 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    26406 ave 26406 max 26406 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 26406
-Ave neighs/atom = 9.51568
-Neighbor list builds = 0
-Dangerous builds = 0
-# undump          55
-# undump          56
-
-#####################################################################
-#equilibrate without GD
-
-fix             nvt bulk nvt temp $T $T ${tdamp}
-fix             nvt bulk nvt temp 2 $T ${tdamp}
-fix             nvt bulk nvt temp 2 2 ${tdamp}
-fix             nvt bulk nvt temp 2 2 0.1
-fix_modify      nvt temp myTp
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
-fix             2 bulk enforce2d
-
-run             ${equil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-      10    1.9173594    1.9390034   0.77876976    7.6702228 
-      20    1.7033394    1.6974676   0.77977799    8.5614784 
-      30    1.5026161    1.4723993   0.78456655    9.4308258 
-      40    1.4880481    1.4591602   0.79486693    9.6134304 
-      50    1.6192437    1.6150635   0.81109069    9.2592835 
-      60    1.7404087    1.7583444   0.82955456     8.952392 
-      70    1.7757591    1.8006606    0.8452778    8.9717917 
-      80    1.7573847    1.7813629   0.85769389    9.1936368 
-      90    1.7491183    1.7726908   0.86882429    9.3712357 
-     100    1.7798944    1.8079583   0.88029084    9.3871755 
-     110    1.8440582    1.8793133   0.89259397    9.2582848 
-     120    1.9191606    1.9673434   0.90533438    9.0680574 
-     130    1.9883299    2.0484299   0.91755461      8.88117 
-     140    2.0463366    2.1111872   0.92818114    8.7184178 
-     150    2.0953769     2.167849   0.93639789    8.5713408 
-     160    2.1442147    2.2216228   0.94145082    8.4082835 
-     170    2.1797848    2.2631458   0.94246877    8.2767903 
-     180    2.1863476    2.2700986   0.93873326    8.2311689 
-     190    2.1832866    2.2710551   0.93003012    8.1959062 
-     200    2.1937154    2.2868403   0.91642537    8.0842007 
-     210    2.2022708    2.2915142   0.89824533    7.9575312 
-     220    2.1884715    2.2770564   0.87677613    7.9000591 
-     230    2.1671124    2.2496063   0.85409501    7.8673156 
-     240    2.1560417    2.2379998   0.83167878    7.8003228 
-     250    2.1421449    2.2240624   0.81004723    7.7491508 
-     260    2.1172164    2.1971044   0.78931978    7.7457415 
-     270    2.0856847    2.1672998   0.76956352    7.7719788 
-     280    2.0670685    2.1449303   0.75073364    7.7524614 
-     290    2.0639481    2.1428374   0.73258016    7.6727716 
-     300     2.055776    2.1361719    0.7147669    7.6095248 
-     310     2.038425    2.1209353   0.69722853    7.5797085 
-     320    2.0203023    2.1066031   0.68006634    7.5521081 
-     330    2.0118478    2.1039797   0.66330302    7.4877535 
-     340    2.0159442    2.1096258   0.64673694    7.3761703 
-     350    2.0166408    2.1075061   0.63020017       7.2788 
-     360    2.0059407    2.0806316   0.61387618    7.2263941 
-     370    1.9964281    2.0642074   0.59814148    7.1728041 
-     380    1.9918446    2.0567527   0.58303017     7.101597 
-     390     1.992835    2.0548138   0.56852431    7.0084774 
-     400    2.0012934    2.0615016   0.55438401    6.8865948 
-     410    2.0084291     2.073418   0.54034073    6.7697478 
-     420     2.007464    2.0786717   0.52617041    6.6849032 
-     430    1.9983712    2.0704366   0.51188183    6.6323103 
-     440    1.9884651    2.0588515   0.49765394    6.5868356 
-     450     1.982221    2.0467396    0.4837102    6.5311681 
-     460    1.9738673     2.031238   0.47021649    6.4882783 
-     470    1.9574246    2.0060447   0.45740021    6.4814923 
-     480    1.9361065    1.9734507   0.44557947    6.4995199 
-     490    1.9251024    1.9562469   0.43506067    6.4858343 
-     500    1.9279545    1.9572145   0.42577835    6.4274765 
-     510    1.9267504    1.9570246   0.41755013    6.3927027 
-     520    1.9093405    1.9393872   0.41031829    6.4281888 
-     530    1.8820555    1.9060756   0.40432569    6.5099401 
-     540      1.86537    1.8912682    0.3999087      6.55843 
-     550    1.8694252    1.9043192   0.39717519    6.5337875 
-     560    1.8835224    1.9294105   0.39589322    6.4760141 
-     570    1.8898719    1.9462433   0.39573596    6.4520041 
-     580    1.8887698    1.9472764   0.39649878    6.4602989 
-     590    1.8945125    1.9550624   0.39810844    6.4470226 
-     600    1.9106571    1.9735939   0.40045321    6.3971026 
-     610    1.9273243      1.98509   0.40330026    6.3474421 
-     620    1.9351802    1.9888986    0.4064498    6.3340566 
-     630    1.9337889    1.9846794   0.40981479    6.3610556 
-     640    1.9257018    1.9757153    0.4134641    6.4184721 
-     650    1.9204429    1.9718256   0.41750942    6.4679594 
-     660    1.9220449    1.9701963   0.42202455    6.4919724 
-     670    1.9230578    1.9707406    0.4270412    6.5178484 
-     680    1.9204554    1.9740485   0.43255127    6.5572507 
-     690    1.9201811    1.9762854   0.43847123    6.5869126 
-     700    1.9271511    1.9867455   0.44474356    6.5882669 
-     710    1.9418851    2.0042477   0.45120727     6.558573 
-     720    1.9544547    2.0186724    0.4576061    6.5338329 
-     730    1.9687971    2.0326169   0.46367507    6.4988775 
-     740    1.9830308    2.0466267   0.46920367    6.4618136 
-     750    1.9936981    2.0526606   0.47397868    6.4367349 
-     760    2.0008431    2.0535449   0.47786748    6.4249001 
-     770    1.9982133    2.0483219   0.48085757    6.4504786 
-     780    1.9841544    2.0311693   0.48306488    6.5200512 
-     790    1.9683122    2.0158738   0.48475632    6.5959263 
-     800    1.9604618     2.003224   0.48619405    6.6392559 
-     810    1.9629155    2.0075077   0.48756075    6.6406486 
-     820    1.9683056    2.0110554   0.48883443    6.6269424 
-     830     1.975409    2.0189161   0.48995399    6.6030215 
-     840    1.9897264     2.035016    0.4907852    6.5485575 
-     850    2.0094338    2.0555358   0.49104505    6.4719926 
-     860    2.0217589    2.0643603   0.49040437    6.4233305 
-     870    2.0147718    2.0641627   0.48866908    6.4491964 
-     880    1.9883859    2.0324092   0.48592007    6.5488061 
-     890    1.9625853    2.0028776   0.48263002    6.6452734 
-     900    1.9520401    1.9889124   0.47925524    6.6808078 
-     910    1.9559583    1.9952984   0.47597346    6.6573059 
-     920    1.9657244    2.0083503   0.47268726    6.6073704 
-     930     1.969288    2.0152339    0.4692054    6.5780416 
-     940    1.9652206    2.0116384    0.4654438    6.5769812 
-     950    1.9567495    1.9960693   0.46147541    6.5942022 
-     960    1.9418452     1.980858   0.45753557    6.6369454 
-     970    1.9247196    1.9585585   0.45390337    6.6888821 
-     980    1.9128262    1.9481721   0.45090045    6.7198221 
-     990    1.9167211    1.9451096   0.44869731    6.6912394 
-    1000     1.935529    1.9662384   0.44728238    6.6079829 
-Loop time of 1.307 on 1 procs for 1000 steps with 2775 atoms
-
-Performance: 66105.601 tau/day, 765.111 timesteps/s
-98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.7676     | 0.7676     | 0.7676     |   0.0 | 58.73
-Neigh   | 0.088947   | 0.088947   | 0.088947   |   0.0 |  6.81
-Comm    | 0.0094135  | 0.0094135  | 0.0094135  |   0.0 |  0.72
-Output  | 0.019547   | 0.019547   | 0.019547   |   0.0 |  1.50
-Modify  | 0.39755    | 0.39755    | 0.39755    |   0.0 | 30.42
-Other   |            | 0.02394    |            |       |  1.83
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    527 ave 527 max 527 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24332 ave 24332 max 24332 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24332
-Ave neighs/atom = 8.76829
-Neighbor list builds = 38
-Dangerous builds = 0
-
-#####################################################################
-#initialize the COM velocity and run to achieve steady-state
-
-#calculate velocity to add: V=J/rho_total
-variable        Vadd            equal $J*lx*ly/count(bulk)
-variable        Vadd            equal 0.1*lx*ly/count(bulk)
-
-#first remove any COM velocity, then add back the streaming velocity
-velocity        bulk zero linear
-velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
-velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
-
-fix             GD bulk flow/gauss 1 0 0 #energy yes
-#fix_modify     GD energy yes
-
-run             ${stabil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
-Step c_myT c_myTp TotEng Press 
-    1000    1.9466974    1.9662384   0.45804438     6.615449 
-    1010    1.9605467    1.9815754   0.45717241    6.5545496 
-    1020    1.9560139    1.9823875   0.45660431    6.5672421 
-    1030    1.9348326    1.9691606   0.45633148    6.6463667 
-    1040    1.9167809    1.9449522   0.45657707    6.7139486 
-    1050    1.9193541     1.943342   0.45767968    6.7014054 
-    1060    1.9410751    1.9720491   0.45967742    6.6150379 
-    1070    1.9658493    1.9964883   0.46221539    6.5178418 
-    1080    1.9767205    2.0074304   0.46491236    6.4768594 
-    1090    1.9714544    2.0003054   0.46759126    6.5026957 
-    1100    1.9647035    1.9927455    0.4703109    6.5400181 
-    1110    1.9657667    1.9959656   0.47317481    6.5519094 
-    1120    1.9706062    1.9980802     0.476185    6.5512675 
-    1130    1.9747655    2.0062292   0.47932281     6.554091 
-    1140    1.9761245    2.0075076   0.48248327    6.5670381 
-    1150    1.9744197    2.0073027   0.48562483    6.5914441 
-    1160    1.9722698    2.0046687   0.48874207    6.6165575 
-    1170    1.9692145    2.0013845   0.49187442    6.6438115 
-    1180    1.9665609    1.9970724   0.49508053    6.6693821 
-    1190    1.9625031    1.9908427   0.49843816    6.7002606 
-    1200     1.960528     1.993084   0.50203044    6.7237076 
-    1210    1.9649156    1.9981485   0.50587066    6.7217755 
-    1220    1.9788059    2.0134511   0.50987442    6.6833452 
-    1230    1.9952283    2.0343101   0.51379781    6.6340278 
-    1240    2.0039391    2.0494196   0.51730872    6.6129751 
-    1250    2.0019006    2.0526773   0.52014603    6.6320217 
-    1260    1.9974025    2.0528914   0.52221385    6.6601786 
-    1270    1.9953949    2.0561121    0.5234754    6.6796142 
-    1280    1.9893864    2.0470375    0.5238632    6.7140134 
-    1290    1.9694951     2.019253    0.5235093     6.798442 
-    1300    1.9473901    1.9965919   0.52280384    6.8863369 
-    1310    1.9511151     2.006161   0.52203882    6.8700917 
-    1320     1.979341    2.0388959   0.52106938    6.7529595 
-    1330    2.0073235    2.0720045   0.51935291    6.6297731 
-    1340    2.0202482    2.0841419   0.51624273      6.55803 
-    1350    2.0177489    2.0669046   0.51142591    6.5401753 
-    1360    2.0069274      2.04717   0.50505824    6.5506533 
-    1370     1.994854    2.0311383   0.49743042    6.5633001 
-    1380    1.9793176    2.0077184   0.48890503    6.5859072 
-    1390    1.9580907    1.9839831   0.48004316    6.6288992 
-    1400    1.9415542    1.9594192   0.47143599    6.6534105 
-    1410    1.9405188    1.9591825   0.46353105     6.620549 
-    1420    1.9504784    1.9730647   0.45640199    6.5471784 
-    1430    1.9594158    1.9819854   0.44995052    6.4802874 
-    1440    1.9615108    1.9863792   0.44406411      6.44391 
-    1450    1.9544127    1.9806249   0.43873409    6.4484818 
-    1460    1.9384927    1.9614953   0.43408605    6.4905259 
-    1470    1.9214711    1.9425515   0.43035972    6.5390434 
-    1480    1.9170761    1.9300809   0.42775046    6.5409502 
-    1490    1.9242904    1.9385731   0.42631007    6.5005057 
-    1500    1.9307133    1.9446119    0.4258836    6.4660754 
-    1510    1.9303576    1.9435389   0.42633976    6.4616415 
-    1520    1.9248382    1.9408306   0.42765441    6.4832059 
-    1530    1.9120794    1.9278123   0.42986958    6.5380951 
-    1540     1.899122    1.9125029    0.4331459    6.5987181 
-    1550    1.9030956    1.9187821   0.43765067    6.6012019 
-    1560    1.9182961    1.9453782   0.44330842    6.5674222 
-    1570    1.9272863    1.9613129   0.44971962    6.5619794 
-    1580     1.931679    1.9698134   0.45643436    6.5780809 
-    1590    1.9336692    1.9728684   0.46314752    6.6035675 
-    1600     1.938895    1.9823104   0.46964519    6.6138411 
-    1610    1.9510838    1.9937914   0.47568807    6.5916989 
-    1620    1.9685387    2.0087314   0.48102339    6.5424432 
-    1630    1.9894416    2.0295715   0.48539861    6.4757743 
-    1640    1.9982699    2.0426949   0.48860411    6.4512418 
-    1650    1.9901677    2.0363837   0.49062424    6.4879985 
-    1660    1.9814216    2.0291326   0.49172203    6.5248034 
-    1670    1.9812111    2.0293629   0.49218297    6.5253876 
-    1680    1.9903906    2.0408376   0.49211747    6.4852787 
-    1690    2.0015983    2.0538843    0.4914581    6.4325081 
-    1700     2.009727    2.0503407   0.49011163    6.3878577 
-    1710    2.0167822    2.0531002    0.4881688    6.3477054 
-    1720    2.0189021    2.0445033   0.48564798    6.3273063 
-    1730    2.0129713    2.0354734   0.48270666    6.3385541 
-    1740    2.0048763    2.0199836   0.47950943    6.3587586 
-    1750    1.9994843    2.0085942   0.47624908    6.3694119 
-    1760    1.9940025    2.0072098   0.47305283    6.3816295 
-    1770    1.9817431    1.9974066   0.46994486    6.4224295 
-    1780     1.965171    1.9805421    0.4670779    6.4832371 
-    1790    1.9474078    1.9662605   0.46466823    6.5516524 
-    1800    1.9286009    1.9507751   0.46292015    6.6263366 
-    1810    1.9168087    1.9437961   0.46199899    6.6759834 
-    1820    1.9107555    1.9306323   0.46204129    6.7029857 
-    1830    1.9135569     1.930819   0.46316484    6.6949737 
-    1840    1.9345342    1.9553413   0.46532704    6.6178988 
-    1850    1.9630349    1.9929548   0.46822932    6.5137866 
-    1860    1.9820746    2.0188839   0.47135068    6.4489028 
-    1870    1.9834959    2.0217145   0.47427805    6.4552721 
-    1880    1.9731564    2.0120293   0.47692755    6.5100251 
-    1890    1.9653605    2.0070624   0.47943307    6.5594235 
-    1900    1.9630631    2.0095488   0.48192185    6.5912876 
-    1910    1.9556778    2.0035006   0.48443107    6.6437189 
-    1920    1.9408788    1.9828296   0.48710124    6.7228731 
-    1930    1.9292393    1.9732376   0.49025327    6.7880112 
-    1940    1.9263081    1.9708942   0.49416086    6.8162477 
-    1950    1.9358375     1.976323   0.49899895    6.7946964 
-    1960    1.9520543    1.9936542   0.50485961    6.7467481 
-    1970    1.9709064    2.0108957   0.51165586    6.6909455 
-    1980    1.9940026    2.0375428   0.51918913    6.6250463 
-    1990    2.0171261    2.0646948   0.52705638    6.5649879 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-Loop time of 1.34877 on 1 procs for 1000 steps with 2775 atoms
-
-Performance: 64058.154 tau/day, 741.414 timesteps/s
-98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.77091    | 0.77091    | 0.77091    |   0.0 | 57.16
-Neigh   | 0.085835   | 0.085835   | 0.085835   |   0.0 |  6.36
-Comm    | 0.0093472  | 0.0093472  | 0.0093472  |   0.0 |  0.69
-Output  | 0.019047   | 0.019047   | 0.019047   |   0.0 |  1.41
-Modify  | 0.43949    | 0.43949    | 0.43949    |   0.0 | 32.58
-Other   |            | 0.02415    |            |       |  1.79
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    530 ave 530 max 530 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24404 ave 24404 max 24404 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24404
-Ave neighs/atom = 8.79423
-Neighbor list builds = 36
-Dangerous builds = 0
-
-#####################################################################
-#collect data
-
-#print the applied force and total flux to ensure conservation of Jx
-variable        Fapp equal f_GD[1]
-compute         vxBulk bulk reduce sum vx
-compute         vyBulk bulk reduce sum vy
-variable        invVol equal 1.0/(lx*ly)
-variable        jx equal c_vxBulk*${invVol}
-variable        jx equal c_vxBulk*0.00025
-variable        jy equal c_vyBulk*${invVol}
-variable        jy equal c_vyBulk*0.00025
-variable        curr_step equal step
-variable        p_Fapp format Fapp %.3f
-variable        p_jx format jx %.5g
-variable        p_jy format jy %.5g
-fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-
-#compute IK1 pressure profile
-#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
-#use profile-unbiased temperature to remove the streaming velocity
-#from the kinetic part of the pressure
-compute         spa bulk stress/atom myTp
-
-#for the pressure profile, use the same grid as the PUT
-compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
-compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
-
-#output pressure profile and other profiles
-#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
-#V is the volume of a slice
-fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-
-#compute velocity profile across the pipe with a finer grid
-variable        dYnew equal ${dY}/10
-variable        dYnew equal 3.07692307692308/10
-compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
-compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
-fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
-fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
-
-#full trajectory
-# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
-# dump_modify     7 sort id
-
-run             ${run}
-run             2000
-Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes
-Step c_myT c_myTp TotEng Press 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-    2010    2.0303419    2.0806129   0.54177821    6.5808527 
-    2020    2.0245167    2.0792991   0.54803523    6.6381758 
-    2030    2.0169072     2.065404   0.55345227    6.7008962 
-    2040    2.0052526    2.0513817   0.55818432    6.7755868 
-    2050    1.9953625    2.0366564   0.56245299    6.8382569 
-    2060    2.0003667    2.0462109   0.56649798    6.8390557 
-    2070    2.0238288    2.0834553   0.57023651    6.7637821 
-    2080     2.045765    2.1173867    0.5730944    6.6861321 
-    2090    2.0563925    2.1370313   0.57430831    6.6422581 
-    2100    2.0620437    2.1480293   0.57319824    6.6080678 
-    2110    2.0584437    2.1473173   0.56913597    6.5969671 
-    2120    2.0532825    2.1393006   0.56154606    6.5799417 
-    2130    2.0450143    2.1234905   0.55009479    6.5616931 
-    2140    2.0229537    2.1004507   0.53511912    6.5854627 
-    2150    1.9832556    2.0554119   0.51812599    6.6700591 
-    2160    1.9444027    2.0110758   0.50163049    6.7534263 
-    2170    1.9267473    1.9904528   0.48759542      6.76469 
-    2180    1.9262232    1.9809353   0.47662199    6.7188048 
-    2190    1.9359331    1.9854626   0.46836289    6.6406985 
-    2200    1.9530728    1.9971865    0.4620366    6.5409943 
-    2210    1.9657099    2.0056761   0.45692542    6.4639397 
-    2220    1.9661008    2.0046161   0.45253504    6.4388081 
-    2230    1.9574696    1.9947839   0.44864257    6.4528687 
-    2240    1.9522284    1.9922663   0.44518111    6.4584458 
-    2250    1.9518203    1.9950044   0.44206844    6.4491722 
-    2260    1.9527908    1.9989603    0.4391804    6.4377912 
-    2270    1.9452231    1.9932538   0.43643529    6.4607516 
-    2280    1.9249341    1.9759145   0.43392742    6.5320897 
-    2290    1.9087464     1.960985   0.43186869    6.5875176 
-    2300    1.9103289     1.964731   0.43039882    6.5765021 
-    2310    1.9182062    1.9783814    0.4294628    6.5434488 
-    2320    1.9204281    1.9796609   0.42889381    6.5351629 
-    2330     1.916279    1.9720659   0.42866391    6.5562619 
-    2340    1.9062866    1.9587628   0.42890166    6.6033936 
-    2350    1.9024117    1.9566812   0.42979475    6.6297969 
-    2360     1.908153     1.960687   0.43141898    6.6215148 
-    2370    1.9115944    1.9663337   0.43376668    6.6236491 
-    2380    1.9086193    1.9637867    0.4367911    6.6529568 
-    2390    1.9039907    1.9610268   0.44053991    6.6926343 
-    2400    1.9034944    1.9609406   0.44508818    6.7193441 
-    2410    1.9151521    1.9753641    0.4504458    6.7015957 
-    2420    1.9314517    1.9925924   0.45644382    6.6669864 
-    2430    1.9433933    2.0062001   0.46277215    6.6481527 
-    2440    1.9504631    2.0087015   0.46917209    6.6475757 
-    2450    1.9550092    2.0094957   0.47550077    6.6556459 
-    2460    1.9609689    2.0147997   0.48170141    6.6568282 
-    2470    1.9730726    2.0328127   0.48763131    6.6337545 
-    2480    1.9838562    2.0466643   0.49303443    6.6143423 
-    2490    1.9862031    2.0473388   0.49767532    6.6245587 
-    2500    1.9817565    2.0455432   0.50152131    6.6573893 
-    2510    1.9785788    2.0423176   0.50460561    6.6808042 
-    2520    1.9823006    2.0505106   0.50696374    6.6726698 
-    2530    1.9907178    2.0553736   0.50852885    6.6402082 
-    2540    2.0005205    2.0690408   0.50919421    6.5966469 
-    2550    2.0079727    2.0809816   0.50872954    6.5568419 
-    2560    2.0133128     2.096271   0.50682742    6.5199915 
-    2570    2.0141298    2.0990846   0.50314491    6.4951991 
-    2580    2.0048768    2.0874319   0.49750096    6.5025454 
-    2590    1.9876498    2.0638834    0.4900201    6.5333038 
-    2600    1.9720479    2.0474479   0.48105263    6.5527157 
-    2610    1.9596324    2.0355764    0.4710001    6.5547867 
-    2620    1.9439039    2.0106405   0.46046644    6.5646889 
-    2630    1.9321714    1.9924346   0.45021207    6.5589454 
-    2640    1.9349378    1.9923889   0.44082833    6.5012762 
-    2650    1.9448459    2.0069955   0.43251999    6.4228945 
-    2660    1.9446852    2.0050346   0.42525857    6.3921645 
-    2670    1.9325594    1.9884937   0.41913362    6.4169726 
-    2680    1.9121687    1.9606084   0.41434428    6.4821267 
-    2690    1.8923613    1.9339385   0.41105831    6.5517615 
-    2700    1.8807238    1.9191801   0.40933203    6.5949447 
-    2710    1.8797367     1.918758   0.40906826    6.6001309 
-    2720    1.8852961    1.9225996   0.41005611      6.58191 
-    2730    1.8937478    1.9357751   0.41204348    6.5541946 
-    2740    1.9019279    1.9449374   0.41476104    6.5278575 
-    2750    1.9134396    1.9614415   0.41800066    6.4890769 
-    2760    1.9339551    1.9913779   0.42150554    6.4159805 
-    2770    1.9597826    2.0220988   0.42487614    6.3232273 
-    2780    1.9753466    2.0414907   0.42771704    6.2715489 
-    2790    1.9720423    2.0402016   0.42976012    6.2949288 
-    2800    1.9512893    2.0172711   0.43109201    6.3878056 
-    2810    1.9232302    1.9870212    0.4320928    6.5101822 
-    2820    1.9026913     1.959286   0.43326424    6.6024967 
-    2830    1.9033802    1.9621601   0.43500785    6.6114274 
-    2840    1.9214292    1.9833838   0.43733454    6.5508757 
-    2850    1.9440563    2.0087358   0.43995473    6.4713496 
-    2860    1.9589136    2.0211107   0.44250821    6.4232961 
-    2870    1.9588429     2.022232   0.44477492    6.4355861 
-    2880    1.9456751    2.0009513   0.44676532    6.5021746 
-    2890    1.9269155    1.9782929   0.44877858    6.5926531 
-    2900    1.9125262    1.9554653   0.45121196    6.6657808 
-    2910    1.9187855    1.9572583   0.45438665    6.6589954 
-    2920    1.9416112    1.9784518   0.45839212    6.5888253 
-    2930    1.9613579    1.9975032   0.46305788    6.5317424 
-    2940    1.9711529    2.0102501   0.46812715    6.5148943 
-    2950    1.9707865    2.0133283   0.47345305    6.5389543 
-    2960    1.9732526    2.0170219   0.47898306    6.5537092 
-    2970    1.9871126    2.0282309   0.48465048    6.5273492 
-    2980    1.9953449    2.0404164   0.49032615    6.5227325 
-    2990    1.9909136     2.037246   0.49581423    6.5664662 
-    3000    1.9872474    2.0307896    0.5011051    6.6060698 
-    3010    1.9944885    2.0457308    0.5062755    6.6031811 
-    3020    2.0103461    2.0599491   0.51116655    6.5654871 
-    3030    2.0240275     2.077342    0.5154921    6.5358852 
-    3040    2.0205953    2.0704954   0.51898871    6.5708937 
-    3050    2.0032184    2.0463036   0.52167438     6.657741 
-    3060    1.9889341    2.0265284   0.52385964    6.7329171 
-    3070    1.9795143    2.0201081   0.52588914    6.7881407 
-    3080    1.9713362    2.0123964   0.52797238    6.8362858 
-    3090    1.9692592    2.0106467   0.53025538    6.8616268 
-    3100    1.9722487    2.0259566   0.53277635    6.8689898 
-    3110    1.9703322    2.0314028   0.53541462     6.895271 
-    3120    1.9594359    2.0217586   0.53808512     6.954362 
-    3130    1.9524729    2.0148628    0.5409094    6.9965233 
-    3140    1.9630381    2.0260807   0.54400259     6.968082 
-    3150    1.9902598    2.0549364   0.54720142    6.8698796 
-    3160     2.029715    2.0923999   0.54995378    6.7193678 
-    3170    2.0581544    2.1137995   0.55150021    6.6053728 
-    3180    2.0590739    2.1156535   0.55123668    6.5919337 
-    3190    2.0400682    2.0904721   0.54894762    6.6505757 
-    3200    2.0211594    2.0682597   0.54484887    6.7046468 
-    3210     2.012712    2.0573114   0.53922056    6.7130909 
-    3220    2.0102377    2.0554701   0.53219251    6.6919068 
-    3230    2.0017671    2.0505068   0.52386898    6.6867054 
-    3240    1.9854941    2.0308454   0.51458791    6.7051085 
-    3250    1.9767009    2.0187664   0.50486784    6.6916859 
-    3260    1.9771733    2.0186148   0.49510721    6.6424305 
-    3270     1.974003    2.0136039   0.48556818    6.6078903 
-    3280    1.9627665    1.9989122   0.47654147    6.6067904 
-    3290    1.9491247    1.9826247   0.46834865    6.6186709 
-    3300    1.9414093    1.9724941    0.4612122    6.6119543 
-    3310    1.9433901    1.9715482   0.45518879     6.570612 
-    3320    1.9518837    1.9872717   0.45010165    6.5057947 
-    3330    1.9603874    1.9957995   0.44566728    6.4428221 
-    3340    1.9615962    1.9945224   0.44167201    6.4099339 
-    3350     1.955918    1.9882866    0.4380303    6.4070811 
-    3360    1.9463445    1.9763654   0.43480086    6.4241178 
-    3370    1.9411187    1.9683081    0.4320639    6.4296577 
-    3380    1.9407224    1.9580074   0.42991627    6.4210217 
-    3390    1.9402479    1.9530447   0.42850635    6.4170536 
-    3400    1.9451337    1.9555771   0.42787382    6.3990336 
-    3410    1.9475586    1.9612432   0.42797178    6.3953251 
-    3420    1.9434927     1.960532    0.4286887    6.4210681 
-    3430    1.9339054    1.9516935   0.43003682    6.4707071 
-    3440    1.9234014    1.9464343   0.43214965    6.5248205 
-    3450    1.9191846    1.9444777   0.43516361    6.5558451 
-    3460     1.923218    1.9594606   0.43915611    6.5549213 
-    3470    1.9328953    1.9792053   0.44397878    6.5327637 
-    3480    1.9466227    1.9997841   0.44940599    6.4954965 
-    3490    1.9672374    2.0323219   0.45511091    6.4358811 
-    3500    1.9799622    2.0479841   0.46061029    6.4100217 
-    3510      1.97942    2.0493411   0.46551964    6.4368108 
-    3520    1.9725674    2.0389602   0.46976379    6.4892049 
-    3530    1.9716429    2.0389798   0.47344292    6.5200899 
-    3540    1.9789254    2.0486162   0.47659268    6.5198212 
-    3550    1.9872455    2.0577517   0.47908145    6.5144586 
-    3560    1.9808834    2.0545963   0.48076562    6.5633282 
-    3570    1.9637165    2.0335394    0.4816783    6.6519124 
-    3580    1.9407948    2.0067763   0.48212406    6.7605224 
-    3590    1.9226532    1.9825887     0.482523    6.8486041 
-    3600    1.9135067    1.9700999   0.48328349    6.8977859 
-    3610    1.9157516    1.9720028   0.48470695    6.8977759 
-    3620    1.9328644    2.0001154   0.48688778    6.8361569 
-    3630    1.9568208    2.0243053   0.48963934    6.7442107 
-    3640    1.9824587    2.0569223   0.49259174    6.6452535 
-    3650    1.9934906    2.0686357   0.49529039    6.6020218 
-    3660    1.9996281    2.0747054   0.49732231    6.5808905 
-    3670    2.0038801    2.0772777   0.49838834    6.5691351 
-    3680    1.9941342    2.0712365   0.49826732    6.6088108 
-    3690    1.9762631    2.0486045   0.49689109    6.6739003 
-    3700    1.9667284     2.034939   0.49438991    6.7010266 
-    3710    1.9615089    2.0168112   0.49093736    6.7040385 
-    3720    1.9613068     2.014749   0.48673789    6.6813041 
-    3730    1.9731234    2.0290151   0.48175562    6.6096756 
-    3740    1.9829764    2.0461907   0.47575174    6.5424752 
-    3750    1.9792839    2.0454423    0.4685271    6.5237752 
-    3760    1.9599692    2.0287015   0.46022485    6.5616271 
-    3770     1.935975    2.0000948   0.45138017    6.6136471 
-    3780    1.9236713    1.9834802   0.44262437    6.6187463 
-    3790    1.9268004    1.9875324   0.43430113    6.5632772 
-    3800     1.932601    1.9872595   0.42649564    6.4984765 
-    3810    1.9322506    1.9814946   0.41928856    6.4617054 
-    3820    1.9245737    1.9712821    0.4128224     6.461378 
-    3830    1.9148568    1.9555602   0.40721003    6.4774474 
-    3840    1.9049961    1.9457058    0.4026118    6.5029211 
-    3850    1.8915137    1.9265199   0.39914962    6.5483592 
-    3860    1.8784768    1.9058055   0.39700153    6.5962113 
-    3870    1.8755236    1.9045158   0.39632769    6.6079033 
-    3880    1.8841415    1.9140314   0.39710038    6.5777071 
-    3890    1.8958027    1.9331148   0.39918951    6.5359786 
-    3900    1.9064085     1.948805   0.40238576    6.4998591 
-    3910    1.9185092    1.9675732   0.40647523    6.4610682 
-    3920    1.9342595    1.9933225   0.41115392    6.4122308 
-    3930    1.9482664     2.007614   0.41603495     6.373684 
-    3940    1.9557759    2.0161573   0.42084462    6.3636707 
-    3950    1.9573687     2.016612   0.42540421    6.3804123 
-    3960    1.9486354    1.9998027   0.42974612    6.4404943 
-    3970     1.936214     1.980721   0.43412037    6.5176787 
-    3980    1.9274292    1.9595259   0.43885103    6.5846211 
-    3990    1.9233082     1.953436   0.44425085    6.6354275 
-    4000    1.9289165    1.9522097   0.45042645    6.6513836 
-Loop time of 2.49114 on 1 procs for 2000 steps with 2775 atoms
-
-Performance: 69365.902 tau/day, 802.846 timesteps/s
-98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.4257     | 1.4257     | 1.4257     |   0.0 | 57.23
-Neigh   | 0.15501    | 0.15501    | 0.15501    |   0.0 |  6.22
-Comm    | 0.017206   | 0.017206   | 0.017206   |   0.0 |  0.69
-Output  | 0.034183   | 0.034183   | 0.034183   |   0.0 |  1.37
-Modify  | 0.81531    | 0.81531    | 0.81531    |   0.0 | 32.73
-Other   |            | 0.04374    |            |       |  1.76
-
-Nlocal:    2775 ave 2775 max 2775 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    517 ave 517 max 517 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    24366 ave 24366 max 24366 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 24366
-Ave neighs/atom = 8.78054
-Neighbor list builds = 72
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:05

examples/PACKAGES/flow_gauss/log.6Jul17.GD.g++.4

@@ -1,909 +0,0 @@
-LAMMPS (6 Jul 2017)
-  using 1 OpenMP thread(s) per MPI task
-#LAMMPS input script
-#in.GD
-#see README for details
-
-###############################################################################
-#initialize variables
-clear
-  using 1 OpenMP thread(s) per MPI task
-
-#frequency for outputting info (timesteps)
-variable        dump_rate       equal 50
-variable        thermo_rate     equal 10
-
-#equilibration time (timesteps)
-variable        equil           equal 1000
-
-#stabilization time (timesteps to reach steady-state)
-variable        stabil          equal 1000
-
-#data collection time (timesteps)
-variable        run             equal 2000
-
-#length of pipe
-variable        L               equal 30
-
-#width of pipe
-variable        d               equal 20
-
-#flux (mass/sigma*tau)
-variable        J               equal 0.1
-
-#simulation box dimensions
-variable        Lx              equal 100
-variable        Ly              equal 40
-
-#bulk fluid density
-variable        dens            equal 0.8
-
-#lattice spacing for wall atoms
-variable        aWall           equal 1.0 #1.7472
-
-#timestep
-variable        ts              equal 0.001
-
-#temperature
-variable        T               equal 2.0
-
-#thermostat damping constant
-variable        tdamp           equal ${ts}*100
-variable        tdamp           equal 0.001*100
-
-units           lj
-dimension       2
-atom_style      atomic
-
-
-###############################################################################
-#create box
-
-#create lattice with the spacing aWall
-variable        rhoWall         equal ${aWall}^(-2)
-variable        rhoWall         equal 1^(-2)
-lattice         sq ${rhoWall}
-lattice         sq 1
-Lattice spacing in x,y,z = 1 1 1
-
-#modify input dimensions to be multiples of aWall
-variable        L1 equal round($L/${aWall})*${aWall}
-variable        L1 equal round(30/${aWall})*${aWall}
-variable        L1 equal round(30/1)*${aWall}
-variable        L1 equal round(30/1)*1
-variable        d1 equal round($d/${aWall})*${aWall}
-variable        d1 equal round(20/${aWall})*${aWall}
-variable        d1 equal round(20/1)*${aWall}
-variable        d1 equal round(20/1)*1
-variable        Ly1 equal round(${Ly}/${aWall})*${aWall}
-variable        Ly1 equal round(40/${aWall})*${aWall}
-variable        Ly1 equal round(40/1)*${aWall}
-variable        Ly1 equal round(40/1)*1
-variable        Lx1 equal round(${Lx}/${aWall})*${aWall}
-variable        Lx1 equal round(100/${aWall})*${aWall}
-variable        Lx1 equal round(100/1)*${aWall}
-variable        Lx1 equal round(100/1)*1
-
-#create simulation box
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-variable        ly2 equal ${Ly1}/2
-variable        ly2 equal 40/2
-region          simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 ${ly2} 0 0.1 units box
-region          simbox block -50 50 -20 20 0 0.1 units box
-create_box      2 simbox
-Created orthogonal box = (-50 -20 0) to (50 20 0.1)
-  4 by 1 by 1 MPI processor grid
-
-#####################################################################
-#set up potential
-
-mass            1 1.0           #fluid atoms
-mass            2 1.0           #wall atoms
-
-pair_style      lj/cut 2.5
-pair_modify     shift yes
-pair_coeff      1 1 1.0 1.0 2.5
-pair_coeff      1 2 1.0 1.0 1.12246
-pair_coeff      2 2 0.0 0.0
-
-neigh_modify  exclude type 2 2
-
-timestep        ${ts}
-timestep        0.001
-
-#####################################################################
-#create atoms
-
-#create wall atoms everywhere
-create_atoms    2 box
-Created 4000 atoms
-
-#define region which is "walled off"
-variable        dhalf equal ${d1}/2
-variable        dhalf equal 20/2
-variable        Lhalf equal ${L1}/2
-variable        Lhalf equal 30/2
-region          walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 ${dhalf} EDGE -0.1 0.1                 units box
-region          walltop block -15 15 10 EDGE -0.1 0.1                 units box
-region          wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -${dhalf} -0.1 0.1                 units box
-region          wallbot block -15 15 EDGE -10 -0.1 0.1                 units box
-region          outsidewall union 2 walltop wallbot side out
-
-#remove wall atoms outside wall region
-group           outside region outsidewall
-3349 atoms in group outside
-delete_atoms    group outside
-Deleted 3349 atoms, new total = 651
-
-#remove wall atoms that aren't on edge of wall region
-variable        x1 equal ${Lhalf}-${aWall}
-variable        x1 equal 15-${aWall}
-variable        x1 equal 15-1
-variable        y1 equal ${dhalf}+${aWall}
-variable        y1 equal 10+${aWall}
-variable        y1 equal 10+1
-region          insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
-region          insideTop block -14 14 11 EDGE -0.1 0.1 units box
-region          insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
-region          insideBot block -14 14 EDGE -11 -0.1 0.1 units box
-region          insideWall union 2 insideTop insideBot
-group           insideWall region insideWall
-551 atoms in group insideWall
-delete_atoms    group insideWall
-Deleted 551 atoms, new total = 100
-
-#define new lattice, to give correct fluid density
-#y lattice const must be a multiple of aWall
-variable        atrue equal ${dens}^(-1/2)
-variable        atrue equal 0.8^(-1/2)
-variable        ay equal round(${atrue}/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/${aWall})*${aWall}
-variable        ay equal round(1.11803398874989/1)*${aWall}
-variable        ay equal round(1.11803398874989/1)*1
-
-#choose x lattice const to give correct density
-variable        ax equal (${ay}*${dens})^(-1)
-variable        ax equal (1*${dens})^(-1)
-variable        ax equal (1*0.8)^(-1)
-
-#change Lx to be multiple of ax
-variable        Lx1 equal round(${Lx}/${ax})*${ax}
-variable        Lx1 equal round(100/${ax})*${ax}
-variable        Lx1 equal round(100/1.25)*${ax}
-variable        Lx1 equal round(100/1.25)*1.25
-variable        lx2 equal ${Lx1}/2
-variable        lx2 equal 100/2
-change_box      all x final -${lx2} ${lx2} units box
-change_box      all x final -50 ${lx2} units box
-change_box      all x final -50 50 units box
-  orthogonal box = (-50 -20 0) to (50 20 0.1)
-
-#define new lattice
-lattice         custom ${dens}                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-lattice         custom 0.8                 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0                 basis 0.0 0.0 0.0
-Lattice spacing in x,y,z = 1.25 1 1
-
-#fill in rest of box with bulk particles
-variable        delta equal 0.001
-variable        Ldelt equal ${Lhalf}+${delta}
-variable        Ldelt equal 15+${delta}
-variable        Ldelt equal 15+0.001
-variable        dDelt equal ${dhalf}-${delta}
-variable        dDelt equal 10-${delta}
-variable        dDelt equal 10-0.001
-region          left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
-region          left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
-region          right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
-region          right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
-region          pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1                 units box
-region          pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1                 units box
-
-region          bulk union 3 left pipe right
-create_atoms    1 region bulk
-Created 2675 atoms
-
-group           bulk type 1
-2675 atoms in group bulk
-group           wall type 2
-100 atoms in group wall
-
-#remove atoms that are too close to wall
-delete_atoms    overlap 0.9 bulk wall
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  2 neighbor lists, perpetual/occasional/extra = 1 1 0
-  (1) command delete_atoms, occasional
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/2d
-      bin: standard
-  (2) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Deleted 0 atoms, new total = 2775
-
-neighbor        0.3 bin
-neigh_modify    delay 0 every 1 check yes
-neigh_modify    exclude group wall wall
-
-velocity        bulk create $T 78915 dist gaussian rot yes mom yes loop geom
-velocity        bulk create 2 78915 dist gaussian rot yes mom yes loop geom
-
-#####################################################################
-#set up PUT
-#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
-
-#average number of particles per box, Evans and Morriss used 2.0
-variable        NperBox equal 8.0
-
-#calculate box sizes
-variable        boxSide equal sqrt(${NperBox}/${dens})
-variable        boxSide equal sqrt(8/${dens})
-variable        boxSide equal sqrt(8/0.8)
-variable        nX equal round(lx/${boxSide})
-variable        nX equal round(lx/3.16227766016838)
-variable        nY equal round(ly/${boxSide})
-variable        nY equal round(ly/3.16227766016838)
-variable        dX equal lx/${nX}
-variable        dX equal lx/32
-variable        dY equal ly/${nY}
-variable        dY equal ly/13
-
-#temperature of fluid (excluding wall)
-compute         myT bulk temp
-
-#profile-unbiased temperature of fluid
-compute         myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 ${nY}
-compute         myTp bulk temp/profile 1 1 0 xy 32 13
-
-#thermo setup
-thermo          ${thermo_rate}
-thermo          10
-thermo_style    custom step c_myT c_myTp etotal press
-
-#dump initial configuration
-# dump            55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
-# dump            56 wall custom 1 wall.init.lammpstrj id type x y z
-# dump_modify     55 sort id
-# dump_modify     56 sort id
-run             0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 72 29 1
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/2d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.067 | 3.068 | 3.07 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-Loop time of 4.35114e-06 on 4 procs for 0 steps with 2775 atoms
-
-114.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 4.351e-06  |            |       |100.00
-
-Nlocal:    693.75 ave 800 max 578 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    266.25 ave 325 max 198 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Neighs:    6601.5 ave 8000 max 5147 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 26406
-Ave neighs/atom = 9.51568
-Neighbor list builds = 0
-Dangerous builds = 0
-# undump          55
-# undump          56
-
-#####################################################################
-#equilibrate without GD
-
-fix             nvt bulk nvt temp $T $T ${tdamp}
-fix             nvt bulk nvt temp 2 $T ${tdamp}
-fix             nvt bulk nvt temp 2 2 ${tdamp}
-fix             nvt bulk nvt temp 2 2 0.1
-fix_modify      nvt temp myTp
-WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
-fix             2 bulk enforce2d
-
-run             ${equil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
-Step c_myT c_myTp TotEng Press 
-       0            2    2.0555109   0.77892922    7.3417096 
-      10    1.9173594    1.9390034   0.77876976    7.6702228 
-      20    1.7033394    1.6974676   0.77977799    8.5614784 
-      30    1.5026161    1.4723993   0.78456655    9.4308258 
-      40    1.4880481    1.4591602   0.79486693    9.6134304 
-      50    1.6192437    1.6150635   0.81109069    9.2592835 
-      60    1.7404087    1.7583444   0.82955456     8.952392 
-      70    1.7757591    1.8006606    0.8452778    8.9717917 
-      80    1.7573847    1.7813629   0.85769389    9.1936368 
-      90    1.7491183    1.7726908   0.86882429    9.3712357 
-     100    1.7798944    1.8079583   0.88029084    9.3871755 
-     110    1.8440582    1.8793133   0.89259397    9.2582848 
-     120    1.9191606    1.9673434   0.90533438    9.0680574 
-     130    1.9883299    2.0484299   0.91755461      8.88117 
-     140    2.0463366    2.1111872   0.92818114    8.7184178 
-     150    2.0953769     2.167849   0.93639789    8.5713408 
-     160    2.1442147    2.2216228   0.94145082    8.4082835 
-     170    2.1797848    2.2631458   0.94246877    8.2767903 
-     180    2.1863476    2.2700986   0.93873326    8.2311689 
-     190    2.1832866    2.2710551   0.93003012    8.1959062 
-     200    2.1937154    2.2868403   0.91642537    8.0842007 
-     210    2.2022708    2.2915142   0.89824533    7.9575312 
-     220    2.1884715    2.2770564   0.87677613    7.9000591 
-     230    2.1671124    2.2496063   0.85409501    7.8673156 
-     240    2.1560417    2.2379998   0.83167878    7.8003228 
-     250    2.1421449    2.2240624   0.81004723    7.7491508 
-     260    2.1172164    2.1971044   0.78931978    7.7457415 
-     270    2.0856847    2.1672998   0.76956352    7.7719788 
-     280    2.0670685    2.1449303   0.75073364    7.7524614 
-     290    2.0639481    2.1428374   0.73258016    7.6727716 
-     300     2.055776    2.1361719    0.7147669    7.6095248 
-     310     2.038425    2.1209353   0.69722853    7.5797085 
-     320    2.0203023    2.1066031   0.68006634    7.5521081 
-     330    2.0118478    2.1039797   0.66330302    7.4877535 
-     340    2.0159442    2.1096258   0.64673694    7.3761703 
-     350    2.0166408    2.1075061   0.63020017       7.2788 
-     360    2.0059407    2.0806316   0.61387618    7.2263941 
-     370    1.9964281    2.0642074   0.59814148    7.1728041 
-     380    1.9918446    2.0567527   0.58303017     7.101597 
-     390     1.992835    2.0548138   0.56852431    7.0084774 
-     400    2.0012934    2.0615016   0.55438401    6.8865948 
-     410    2.0084291     2.073418   0.54034073    6.7697478 
-     420     2.007464    2.0786717   0.52617041    6.6849032 
-     430    1.9983712    2.0704366   0.51188183    6.6323103 
-     440    1.9884651    2.0588515   0.49765394    6.5868356 
-     450     1.982221    2.0467396    0.4837102    6.5311681 
-     460    1.9738673     2.031238   0.47021649    6.4882783 
-     470    1.9574246    2.0060447   0.45740021    6.4814923 
-     480    1.9361065    1.9734507   0.44557947    6.4995199 
-     490    1.9251024    1.9562469   0.43506067    6.4858343 
-     500    1.9279545    1.9572145   0.42577835    6.4274765 
-     510    1.9267504    1.9570246   0.41755013    6.3927027 
-     520    1.9093405    1.9393872   0.41031829    6.4281888 
-     530    1.8820555    1.9060756   0.40432569    6.5099401 
-     540      1.86537    1.8912682    0.3999087      6.55843 
-     550    1.8694252    1.9043192   0.39717519    6.5337875 
-     560    1.8835224    1.9294105   0.39589322    6.4760141 
-     570    1.8898719    1.9462433   0.39573596    6.4520041 
-     580    1.8887698    1.9472764   0.39649878    6.4602989 
-     590    1.8945125    1.9550624   0.39810844    6.4470226 
-     600    1.9106571    1.9735939   0.40045321    6.3971026 
-     610    1.9273243      1.98509   0.40330026    6.3474421 
-     620    1.9351802    1.9888986    0.4064498    6.3340566 
-     630    1.9337889    1.9846794   0.40981479    6.3610556 
-     640    1.9257018    1.9757153    0.4134641    6.4184721 
-     650    1.9204429    1.9718256   0.41750942    6.4679594 
-     660    1.9220449    1.9701963   0.42202455    6.4919724 
-     670    1.9230578    1.9707406    0.4270412    6.5178484 
-     680    1.9204554    1.9740485   0.43255127    6.5572507 
-     690    1.9201811    1.9762854   0.43847123    6.5869126 
-     700    1.9271511    1.9867455   0.44474356    6.5882669 
-     710    1.9418851    2.0042477   0.45120727     6.558573 
-     720    1.9544547    2.0186724    0.4576061    6.5338329 
-     730    1.9687971    2.0326169   0.46367507    6.4988775 
-     740    1.9830308    2.0466267   0.46920367    6.4618136 
-     750    1.9936981    2.0526606   0.47397868    6.4367349 
-     760    2.0008431    2.0535449   0.47786748    6.4249001 
-     770    1.9982133    2.0483219   0.48085757    6.4504786 
-     780    1.9841544    2.0311693   0.48306488    6.5200512 
-     790    1.9683122    2.0158738   0.48475632    6.5959263 
-     800    1.9604618     2.003224   0.48619405    6.6392559 
-     810    1.9629155    2.0075077   0.48756075    6.6406486 
-     820    1.9683056    2.0110554   0.48883443    6.6269424 
-     830     1.975409    2.0189161   0.48995399    6.6030215 
-     840    1.9897264     2.035016    0.4907852    6.5485575 
-     850    2.0094338    2.0555358   0.49104505    6.4719926 
-     860    2.0217589    2.0643603   0.49040437    6.4233305 
-     870    2.0147718    2.0641627   0.48866908    6.4491964 
-     880    1.9883859    2.0324092   0.48592007    6.5488061 
-     890    1.9625853    2.0028776   0.48263002    6.6452734 
-     900    1.9520401    1.9889124   0.47925524    6.6808078 
-     910    1.9559583    1.9952984   0.47597346    6.6573059 
-     920    1.9657244    2.0083503   0.47268726    6.6073704 
-     930     1.969288    2.0152339    0.4692054    6.5780416 
-     940    1.9652206    2.0116384    0.4654438    6.5769812 
-     950    1.9567495    1.9960693   0.46147541    6.5942022 
-     960    1.9418452     1.980858   0.45753557    6.6369454 
-     970    1.9247196    1.9585585   0.45390337    6.6888821 
-     980    1.9128262    1.9481721   0.45090045    6.7198221 
-     990    1.9167211    1.9451096   0.44869731    6.6912394 
-    1000     1.935529    1.9662384   0.44728238    6.6079829 
-Loop time of 0.474418 on 4 procs for 1000 steps with 2775 atoms
-
-Performance: 182118.045 tau/day, 2107.848 timesteps/s
-98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.13953    | 0.19068    | 0.23764    |  10.4 | 40.19
-Neigh   | 0.016439   | 0.022345   | 0.027069   |   3.2 |  4.71
-Comm    | 0.018215   | 0.068071   | 0.12178    |  18.6 | 14.35
-Output  | 0.011982   | 0.012633   | 0.013047   |   0.4 |  2.66
-Modify  | 0.14494    | 0.15597    | 0.16628    |   2.4 | 32.88
-Other   |            | 0.02472    |            |       |  5.21
-
-Nlocal:    693.75 ave 800 max 584 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    255.5 ave 323 max 192 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Neighs:    6083 ave 7384 max 4742 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24332
-Ave neighs/atom = 8.76829
-Neighbor list builds = 38
-Dangerous builds = 0
-
-#####################################################################
-#initialize the COM velocity and run to achieve steady-state
-
-#calculate velocity to add: V=J/rho_total
-variable        Vadd            equal $J*lx*ly/count(bulk)
-variable        Vadd            equal 0.1*lx*ly/count(bulk)
-
-#first remove any COM velocity, then add back the streaming velocity
-velocity        bulk zero linear
-velocity        bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
-velocity        bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
-
-fix             GD bulk flow/gauss 1 0 0 #energy yes
-#fix_modify     GD energy yes
-
-run             ${stabil}
-run             1000
-Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
-Step c_myT c_myTp TotEng Press 
-    1000    1.9466974    1.9662384   0.45804438     6.615449 
-    1010    1.9605467    1.9815754   0.45717241    6.5545496 
-    1020    1.9560139    1.9823875   0.45660431    6.5672421 
-    1030    1.9348326    1.9691606   0.45633148    6.6463667 
-    1040    1.9167809    1.9449522   0.45657707    6.7139486 
-    1050    1.9193541     1.943342   0.45767968    6.7014054 
-    1060    1.9410751    1.9720491   0.45967742    6.6150379 
-    1070    1.9658493    1.9964883   0.46221539    6.5178418 
-    1080    1.9767205    2.0074304   0.46491236    6.4768594 
-    1090    1.9714544    2.0003054   0.46759126    6.5026957 
-    1100    1.9647035    1.9927455    0.4703109    6.5400181 
-    1110    1.9657667    1.9959656   0.47317481    6.5519094 
-    1120    1.9706062    1.9980802     0.476185    6.5512675 
-    1130    1.9747655    2.0062292   0.47932281     6.554091 
-    1140    1.9761245    2.0075076   0.48248327    6.5670381 
-    1150    1.9744197    2.0073027   0.48562483    6.5914441 
-    1160    1.9722698    2.0046687   0.48874207    6.6165575 
-    1170    1.9692145    2.0013845   0.49187442    6.6438115 
-    1180    1.9665609    1.9970724   0.49508053    6.6693821 
-    1190    1.9625031    1.9908427   0.49843816    6.7002606 
-    1200     1.960528     1.993084   0.50203044    6.7237076 
-    1210    1.9649156    1.9981485   0.50587066    6.7217755 
-    1220    1.9788059    2.0134511   0.50987442    6.6833452 
-    1230    1.9952283    2.0343101   0.51379781    6.6340278 
-    1240    2.0039391    2.0494196   0.51730872    6.6129751 
-    1250    2.0019006    2.0526773   0.52014603    6.6320217 
-    1260    1.9974025    2.0528914   0.52221385    6.6601786 
-    1270    1.9953949    2.0561121    0.5234754    6.6796142 
-    1280    1.9893864    2.0470375    0.5238632    6.7140134 
-    1290    1.9694951     2.019253    0.5235093     6.798442 
-    1300    1.9473901    1.9965919   0.52280384    6.8863369 
-    1310    1.9511151     2.006161   0.52203882    6.8700917 
-    1320     1.979341    2.0388959   0.52106938    6.7529595 
-    1330    2.0073235    2.0720045   0.51935291    6.6297731 
-    1340    2.0202482    2.0841419   0.51624273      6.55803 
-    1350    2.0177489    2.0669046   0.51142591    6.5401753 
-    1360    2.0069274      2.04717   0.50505824    6.5506533 
-    1370     1.994854    2.0311383   0.49743042    6.5633001 
-    1380    1.9793176    2.0077184   0.48890503    6.5859072 
-    1390    1.9580907    1.9839831   0.48004316    6.6288992 
-    1400    1.9415542    1.9594192   0.47143599    6.6534105 
-    1410    1.9405188    1.9591825   0.46353105     6.620549 
-    1420    1.9504784    1.9730647   0.45640199    6.5471784 
-    1430    1.9594158    1.9819854   0.44995052    6.4802874 
-    1440    1.9615108    1.9863792   0.44406411      6.44391 
-    1450    1.9544127    1.9806249   0.43873409    6.4484818 
-    1460    1.9384927    1.9614953   0.43408605    6.4905259 
-    1470    1.9214711    1.9425515   0.43035972    6.5390434 
-    1480    1.9170761    1.9300809   0.42775046    6.5409502 
-    1490    1.9242904    1.9385731   0.42631007    6.5005057 
-    1500    1.9307133    1.9446119    0.4258836    6.4660754 
-    1510    1.9303576    1.9435389   0.42633976    6.4616415 
-    1520    1.9248382    1.9408306   0.42765441    6.4832059 
-    1530    1.9120794    1.9278123   0.42986958    6.5380951 
-    1540     1.899122    1.9125029    0.4331459    6.5987181 
-    1550    1.9030956    1.9187821   0.43765067    6.6012019 
-    1560    1.9182961    1.9453782   0.44330842    6.5674222 
-    1570    1.9272863    1.9613129   0.44971962    6.5619794 
-    1580     1.931679    1.9698134   0.45643436    6.5780809 
-    1590    1.9336692    1.9728684   0.46314752    6.6035675 
-    1600     1.938895    1.9823104   0.46964519    6.6138411 
-    1610    1.9510838    1.9937914   0.47568807    6.5916989 
-    1620    1.9685387    2.0087314   0.48102339    6.5424432 
-    1630    1.9894416    2.0295715   0.48539861    6.4757743 
-    1640    1.9982699    2.0426949   0.48860411    6.4512418 
-    1650    1.9901677    2.0363837   0.49062424    6.4879985 
-    1660    1.9814216    2.0291326   0.49172203    6.5248034 
-    1670    1.9812111    2.0293629   0.49218297    6.5253876 
-    1680    1.9903906    2.0408376   0.49211747    6.4852787 
-    1690    2.0015983    2.0538843    0.4914581    6.4325081 
-    1700     2.009727    2.0503407   0.49011163    6.3878577 
-    1710    2.0167822    2.0531002    0.4881688    6.3477054 
-    1720    2.0189021    2.0445033   0.48564798    6.3273063 
-    1730    2.0129713    2.0354734   0.48270666    6.3385541 
-    1740    2.0048763    2.0199836   0.47950943    6.3587586 
-    1750    1.9994843    2.0085942   0.47624908    6.3694119 
-    1760    1.9940025    2.0072098   0.47305283    6.3816295 
-    1770    1.9817431    1.9974066   0.46994486    6.4224295 
-    1780     1.965171    1.9805421    0.4670779    6.4832371 
-    1790    1.9474078    1.9662605   0.46466823    6.5516524 
-    1800    1.9286009    1.9507751   0.46292015    6.6263366 
-    1810    1.9168087    1.9437961   0.46199899    6.6759834 
-    1820    1.9107555    1.9306323   0.46204129    6.7029857 
-    1830    1.9135569     1.930819   0.46316484    6.6949737 
-    1840    1.9345342    1.9553413   0.46532704    6.6178988 
-    1850    1.9630349    1.9929548   0.46822932    6.5137866 
-    1860    1.9820746    2.0188839   0.47135068    6.4489028 
-    1870    1.9834959    2.0217145   0.47427805    6.4552721 
-    1880    1.9731564    2.0120293   0.47692755    6.5100251 
-    1890    1.9653605    2.0070624   0.47943307    6.5594235 
-    1900    1.9630631    2.0095488   0.48192185    6.5912876 
-    1910    1.9556778    2.0035006   0.48443107    6.6437189 
-    1920    1.9408788    1.9828296   0.48710124    6.7228731 
-    1930    1.9292393    1.9732376   0.49025327    6.7880112 
-    1940    1.9263081    1.9708942   0.49416086    6.8162477 
-    1950    1.9358375     1.976323   0.49899895    6.7946964 
-    1960    1.9520543    1.9936542   0.50485961    6.7467481 
-    1970    1.9709064    2.0108957   0.51165586    6.6909455 
-    1980    1.9940026    2.0375428   0.51918913    6.6250463 
-    1990    2.0171261    2.0646948   0.52705638    6.5649879 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-Loop time of 0.482133 on 4 procs for 1000 steps with 2775 atoms
-
-Performance: 179203.608 tau/day, 2074.116 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.1081     | 0.18228    | 0.23471    |  12.7 | 37.81
-Neigh   | 0.011443   | 0.019967   | 0.025651   |   4.1 |  4.14
-Comm    | 0.01639    | 0.073615   | 0.15634    |  21.8 | 15.27
-Output  | 0.011851   | 0.012603   | 0.013287   |   0.5 |  2.61
-Modify  | 0.14306    | 0.16634    | 0.18018    |   3.6 | 34.50
-Other   |            | 0.02733    |            |       |  5.67
-
-Nlocal:    693.75 ave 797 max 590 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    259 ave 320 max 195 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    6101 ave 7360 max 4853 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24404
-Ave neighs/atom = 8.79423
-Neighbor list builds = 36
-Dangerous builds = 0
-
-#####################################################################
-#collect data
-
-#print the applied force and total flux to ensure conservation of Jx
-variable        Fapp equal f_GD[1]
-compute         vxBulk bulk reduce sum vx
-compute         vyBulk bulk reduce sum vy
-variable        invVol equal 1.0/(lx*ly)
-variable        jx equal c_vxBulk*${invVol}
-variable        jx equal c_vxBulk*0.00025
-variable        jy equal c_vyBulk*${invVol}
-variable        jy equal c_vyBulk*0.00025
-variable        curr_step equal step
-variable        p_Fapp format Fapp %.3f
-variable        p_jx format jx %.5g
-variable        p_jy format jy %.5g
-fix             print_vCOM all print ${dump_rate}                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-fix             print_vCOM all print 50                 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no                 title "timestep Fapp Jx Jy"
-
-#compute IK1 pressure profile
-#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
-#use profile-unbiased temperature to remove the streaming velocity
-#from the kinetic part of the pressure
-compute         spa bulk stress/atom myTp
-
-#for the pressure profile, use the same grid as the PUT
-compute         chunkX bulk chunk/atom bin/1d x lower ${dX} units box
-compute         chunkX bulk chunk/atom bin/1d x lower 3.125 units box
-
-#output pressure profile and other profiles
-#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
-#V is the volume of a slice
-fix             profiles bulk ave/chunk 1 1 ${dump_rate} chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-fix             profiles bulk ave/chunk 1 1 50 chunkX                 vx density/mass  c_spa[1] c_spa[2]                 file x_profiles ave running overwrite
-
-#compute velocity profile across the pipe with a finer grid
-variable        dYnew equal ${dY}/10
-variable        dYnew equal 3.07692307692308/10
-compute         chunkY bulk chunk/atom bin/1d y center ${dYnew} units box                 region pipe
-compute         chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box                 region pipe
-fix             velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY                 vx file Vy_profile ave running overwrite
-fix             velYprof bulk ave/chunk 1 1 50 chunkY                 vx file Vy_profile ave running overwrite
-
-#full trajectory
-# dump          7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
-# dump_modify     7 sort id
-
-run             ${run}
-run             2000
-Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.139 | 5.14 Mbytes
-Step c_myT c_myTp TotEng Press 
-    2000    2.0302713    2.0802515   0.53472229    6.5470853 
-    2010    2.0303419    2.0806129   0.54177821    6.5808527 
-    2020    2.0245167    2.0792991   0.54803523    6.6381758 
-    2030    2.0169072     2.065404   0.55345227    6.7008962 
-    2040    2.0052526    2.0513817   0.55818432    6.7755868 
-    2050    1.9953625    2.0366564   0.56245299    6.8382569 
-    2060    2.0003667    2.0462109   0.56649798    6.8390557 
-    2070    2.0238288    2.0834553   0.57023651    6.7637821 
-    2080     2.045765    2.1173867    0.5730944    6.6861321 
-    2090    2.0563925    2.1370313   0.57430831    6.6422581 
-    2100    2.0620437    2.1480293   0.57319824    6.6080678 
-    2110    2.0584437    2.1473173   0.56913597    6.5969671 
-    2120    2.0532825    2.1393006   0.56154606    6.5799417 
-    2130    2.0450143    2.1234905   0.55009479    6.5616931 
-    2140    2.0229537    2.1004507   0.53511912    6.5854627 
-    2150    1.9832556    2.0554119   0.51812599    6.6700591 
-    2160    1.9444027    2.0110758   0.50163049    6.7534263 
-    2170    1.9267473    1.9904528   0.48759542      6.76469 
-    2180    1.9262232    1.9809353   0.47662199    6.7188048 
-    2190    1.9359331    1.9854626   0.46836289    6.6406985 
-    2200    1.9530728    1.9971865    0.4620366    6.5409943 
-    2210    1.9657099    2.0056761   0.45692542    6.4639397 
-    2220    1.9661008    2.0046161   0.45253504    6.4388081 
-    2230    1.9574696    1.9947839   0.44864257    6.4528687 
-    2240    1.9522284    1.9922663   0.44518111    6.4584458 
-    2250    1.9518203    1.9950044   0.44206844    6.4491722 
-    2260    1.9527908    1.9989603    0.4391804    6.4377912 
-    2270    1.9452231    1.9932538   0.43643529    6.4607516 
-    2280    1.9249341    1.9759145   0.43392742    6.5320897 
-    2290    1.9087464     1.960985   0.43186869    6.5875176 
-    2300    1.9103289     1.964731   0.43039882    6.5765021 
-    2310    1.9182062    1.9783814    0.4294628    6.5434488 
-    2320    1.9204281    1.9796609   0.42889381    6.5351629 
-    2330     1.916279    1.9720659   0.42866391    6.5562619 
-    2340    1.9062866    1.9587628   0.42890166    6.6033936 
-    2350    1.9024117    1.9566812   0.42979475    6.6297969 
-    2360     1.908153     1.960687   0.43141898    6.6215148 
-    2370    1.9115944    1.9663337   0.43376668    6.6236491 
-    2380    1.9086193    1.9637867    0.4367911    6.6529568 
-    2390    1.9039907    1.9610268   0.44053991    6.6926343 
-    2400    1.9034944    1.9609406   0.44508818    6.7193441 
-    2410    1.9151521    1.9753641    0.4504458    6.7015957 
-    2420    1.9314517    1.9925924   0.45644382    6.6669864 
-    2430    1.9433933    2.0062001   0.46277215    6.6481527 
-    2440    1.9504631    2.0087015   0.46917209    6.6475757 
-    2450    1.9550092    2.0094957   0.47550077    6.6556459 
-    2460    1.9609689    2.0147997   0.48170141    6.6568282 
-    2470    1.9730726    2.0328127   0.48763131    6.6337545 
-    2480    1.9838562    2.0466643   0.49303443    6.6143423 
-    2490    1.9862031    2.0473388   0.49767532    6.6245587 
-    2500    1.9817565    2.0455432   0.50152131    6.6573893 
-    2510    1.9785788    2.0423176   0.50460561    6.6808042 
-    2520    1.9823006    2.0505106   0.50696374    6.6726698 
-    2530    1.9907178    2.0553736   0.50852885    6.6402082 
-    2540    2.0005205    2.0690408   0.50919421    6.5966469 
-    2550    2.0079727    2.0809816   0.50872954    6.5568419 
-    2560    2.0133128     2.096271   0.50682742    6.5199915 
-    2570    2.0141298    2.0990846   0.50314491    6.4951991 
-    2580    2.0048768    2.0874319   0.49750096    6.5025454 
-    2590    1.9876498    2.0638834    0.4900201    6.5333038 
-    2600    1.9720479    2.0474479   0.48105263    6.5527157 
-    2610    1.9596324    2.0355764    0.4710001    6.5547867 
-    2620    1.9439039    2.0106405   0.46046644    6.5646889 
-    2630    1.9321714    1.9924346   0.45021207    6.5589454 
-    2640    1.9349378    1.9923889   0.44082833    6.5012762 
-    2650    1.9448459    2.0069955   0.43251999    6.4228945 
-    2660    1.9446852    2.0050346   0.42525857    6.3921645 
-    2670    1.9325594    1.9884937   0.41913362    6.4169726 
-    2680    1.9121687    1.9606084   0.41434428    6.4821267 
-    2690    1.8923613    1.9339385   0.41105831    6.5517615 
-    2700    1.8807238    1.9191801   0.40933203    6.5949447 
-    2710    1.8797367     1.918758   0.40906826    6.6001309 
-    2720    1.8852961    1.9225996   0.41005611      6.58191 
-    2730    1.8937478    1.9357751   0.41204348    6.5541946 
-    2740    1.9019279    1.9449374   0.41476104    6.5278575 
-    2750    1.9134396    1.9614415   0.41800066    6.4890769 
-    2760    1.9339551    1.9913779   0.42150554    6.4159805 
-    2770    1.9597826    2.0220988   0.42487614    6.3232273 
-    2780    1.9753466    2.0414907   0.42771704    6.2715489 
-    2790    1.9720423    2.0402016   0.42976012    6.2949288 
-    2800    1.9512893    2.0172711   0.43109201    6.3878056 
-    2810    1.9232302    1.9870212    0.4320928    6.5101822 
-    2820    1.9026913     1.959286   0.43326424    6.6024967 
-    2830    1.9033802    1.9621601   0.43500785    6.6114274 
-    2840    1.9214292    1.9833838   0.43733454    6.5508757 
-    2850    1.9440563    2.0087358   0.43995473    6.4713496 
-    2860    1.9589136    2.0211107   0.44250821    6.4232961 
-    2870    1.9588429     2.022232   0.44477492    6.4355861 
-    2880    1.9456751    2.0009513   0.44676532    6.5021746 
-    2890    1.9269155    1.9782929   0.44877858    6.5926531 
-    2900    1.9125262    1.9554653   0.45121196    6.6657808 
-    2910    1.9187855    1.9572583   0.45438665    6.6589954 
-    2920    1.9416112    1.9784518   0.45839212    6.5888253 
-    2930    1.9613579    1.9975032   0.46305788    6.5317424 
-    2940    1.9711529    2.0102501   0.46812715    6.5148943 
-    2950    1.9707865    2.0133283   0.47345305    6.5389543 
-    2960    1.9732526    2.0170219   0.47898306    6.5537092 
-    2970    1.9871126    2.0282309   0.48465048    6.5273492 
-    2980    1.9953449    2.0404164   0.49032615    6.5227325 
-    2990    1.9909136     2.037246   0.49581423    6.5664662 
-    3000    1.9872474    2.0307896   0.50110509    6.6060698 
-    3010    1.9944885    2.0457308    0.5062755    6.6031811 
-    3020    2.0103461    2.0599491   0.51116655    6.5654871 
-    3030    2.0240275     2.077342    0.5154921    6.5358852 
-    3040    2.0205953    2.0704954   0.51898871    6.5708937 
-    3050    2.0032184    2.0463036   0.52167438     6.657741 
-    3060    1.9889341    2.0265284   0.52385964    6.7329171 
-    3070    1.9795143    2.0201081   0.52588914    6.7881407 
-    3080    1.9713362    2.0123964   0.52797238    6.8362858 
-    3090    1.9692592    2.0106467   0.53025538    6.8616268 
-    3100    1.9722487    2.0259566   0.53277635    6.8689898 
-    3110    1.9703322    2.0314028   0.53541462     6.895271 
-    3120    1.9594359    2.0217586   0.53808512     6.954362 
-    3130    1.9524729    2.0148628    0.5409094    6.9965233 
-    3140    1.9630381    2.0260807   0.54400259     6.968082 
-    3150    1.9902598    2.0549364   0.54720142    6.8698796 
-    3160     2.029715    2.0923999   0.54995378    6.7193678 
-    3170    2.0581544    2.1137995   0.55150021    6.6053728 
-    3180     2.059074    2.1156535   0.55123668    6.5919337 
-    3190    2.0400682    2.0904721   0.54894762    6.6505757 
-    3200    2.0211594    2.0682597   0.54484887    6.7046468 
-    3210     2.012712    2.0573114   0.53922057    6.7130909 
-    3220    2.0102377    2.0554701   0.53219251    6.6919069 
-    3230    2.0017671    2.0505068   0.52386898    6.6867054 
-    3240    1.9854941    2.0308454   0.51458792    6.7051085 
-    3250    1.9767009    2.0187664   0.50486785    6.6916859 
-    3260    1.9771733    2.0186148   0.49510722    6.6424305 
-    3270     1.974003    2.0136039   0.48556819    6.6078903 
-    3280    1.9627665    1.9989122   0.47654147    6.6067904 
-    3290    1.9491247    1.9826248   0.46834866    6.6186709 
-    3300    1.9414093    1.9724941    0.4612122    6.6119543 
-    3310    1.9433901    1.9715482   0.45518879     6.570612 
-    3320    1.9518837    1.9872717   0.45010165    6.5057947 
-    3330    1.9603874    1.9957995   0.44566728    6.4428221 
-    3340    1.9615962    1.9945224   0.44167201    6.4099339 
-    3350     1.955918    1.9882866    0.4380303    6.4070811 
-    3360    1.9463445    1.9763654   0.43480086    6.4241178 
-    3370    1.9411187    1.9683081   0.43206391    6.4296577 
-    3380    1.9407224    1.9580074   0.42991627    6.4210217 
-    3390    1.9402479    1.9530447   0.42850635    6.4170536 
-    3400    1.9451337    1.9555771   0.42787382    6.3990336 
-    3410    1.9475586    1.9612432   0.42797178    6.3953251 
-    3420    1.9434927     1.960532    0.4286887    6.4210681 
-    3430    1.9339054    1.9516935   0.43003682    6.4707071 
-    3440    1.9234014    1.9464343   0.43214965    6.5248205 
-    3450    1.9191846    1.9444777   0.43516361    6.5558451 
-    3460     1.923218    1.9594606   0.43915611    6.5549213 
-    3470    1.9328953    1.9792053   0.44397878    6.5327637 
-    3480    1.9466227    1.9997841   0.44940599    6.4954965 
-    3490    1.9672374    2.0323219   0.45511091    6.4358811 
-    3500    1.9799622    2.0479841   0.46061029    6.4100217 
-    3510      1.97942    2.0493411   0.46551964    6.4368108 
-    3520    1.9725674    2.0389602   0.46976378    6.4892049 
-    3530    1.9716429    2.0389798   0.47344292    6.5200899 
-    3540    1.9789254    2.0486162   0.47659268    6.5198212 
-    3550    1.9872455    2.0577517   0.47908145    6.5144586 
-    3560    1.9808834    2.0545962   0.48076561    6.5633282 
-    3570    1.9637165    2.0335394    0.4816783    6.6519124 
-    3580    1.9407948    2.0067763   0.48212405    6.7605224 
-    3590    1.9226532    1.9825887   0.48252299    6.8486041 
-    3600    1.9135067    1.9700999   0.48328348    6.8977858 
-    3610    1.9157516    1.9720028   0.48470695    6.8977759 
-    3620    1.9328644    2.0001154   0.48688777    6.8361569 
-    3630    1.9568208    2.0243053   0.48963933    6.7442107 
-    3640    1.9824587    2.0569223   0.49259173    6.6452535 
-    3650    1.9934906    2.0686356   0.49529038    6.6020218 
-    3660    1.9996281    2.0747054    0.4973223    6.5808904 
-    3670    2.0038801    2.0772777   0.49838833    6.5691351 
-    3680    1.9941342    2.0712365   0.49826732    6.6088107 
-    3690    1.9762631    2.0486045   0.49689108    6.6739002 
-    3700    1.9667284    2.0349391    0.4943899    6.7010265 
-    3710    1.9615089    2.0168112   0.49093735    6.7040384 
-    3720    1.9613068    2.0147489   0.48673788    6.6813041 
-    3730    1.9731234    2.0290151   0.48175561    6.6096757 
-    3740    1.9829764    2.0461907   0.47575173    6.5424752 
-    3750    1.9792839    2.0454423   0.46852709    6.5237753 
-    3760    1.9599692    2.0287014   0.46022484    6.5616271 
-    3770     1.935975    2.0000948   0.45138016    6.6136471 
-    3780    1.9236713    1.9834802   0.44262435    6.6187463 
-    3790    1.9268004    1.9875324   0.43430112    6.5632772 
-    3800     1.932601    1.9872595   0.42649563    6.4984764 
-    3810    1.9322506    1.9814946   0.41928855    6.4617054 
-    3820    1.9245737    1.9712821    0.4128224    6.4613779 
-    3830    1.9148568    1.9555602   0.40721003    6.4774474 
-    3840    1.9049961    1.9457058   0.40261179    6.5029211 
-    3850    1.8915137    1.9265199   0.39914961    6.5483592 
-    3860    1.8784768    1.9058055   0.39700153    6.5962113 
-    3870    1.8755236    1.9045158   0.39632768    6.6079033 
-    3880    1.8841415    1.9140314   0.39710037     6.577707 
-    3890    1.8958027    1.9331149   0.39918951    6.5359785 
-    3900    1.9064085     1.948805   0.40238576     6.499859 
-    3910    1.9185092    1.9675733   0.40647523    6.4610682 
-    3920    1.9342595    1.9933225   0.41115392    6.4122308 
-    3930    1.9482664    2.0076139   0.41603495    6.3736841 
-    3940    1.9557759    2.0161573   0.42084462    6.3636708 
-    3950    1.9573687     2.016612   0.42540421    6.3804124 
-    3960    1.9486354    1.9998027   0.42974612    6.4404944 
-    3970     1.936214    1.9807209   0.43412037    6.5176788 
-    3980    1.9274292    1.9595259   0.43885103    6.5846212 
-    3990    1.9233082     1.953436   0.44425085    6.6354276 
-    4000    1.9289166    1.9522097   0.45042645    6.6513835 
-Loop time of 0.998413 on 4 procs for 2000 steps with 2775 atoms
-
-Performance: 173074.634 tau/day, 2003.179 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.25646    | 0.3672     | 0.47947    |  15.7 | 36.78
-Neigh   | 0.027925   | 0.039163   | 0.050221   |   4.5 |  3.92
-Comm    | 0.032807   | 0.14565    | 0.27684    |  25.4 | 14.59
-Output  | 0.025572   | 0.032272   | 0.035355   |   2.2 |  3.23
-Modify  | 0.31519    | 0.35781    | 0.375      |   4.1 | 35.84
-Other   |            | 0.05632    |            |       |  5.64
-
-Nlocal:    693.75 ave 805 max 582 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    255.5 ave 312 max 199 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    6091.5 ave 7423 max 4780 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 24366
-Ave neighs/atom = 8.78054
-Neighbor list builds = 72
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:01

examples/PACKAGES/phonon/2-1D-diatomic/data.pos

@@ -8,7 +8,7 @@
 
      0.00000000     64.00000000 xlo xhi
      0.00000000      1.00000000 ylo yhi
-     0.00000000      1.00000000 zlo zhi
+    -0.50000000      0.50000000 zlo zhi
 
 Atoms
 

examples/PACKAGES/phonon/2-1D-diatomic/in.Ana

@@ -1,4 +1,5 @@
-# 3D simple cubic lattice simulation
+# 2D slice of 3D simple cubic lattice simulation
+
 dimension   2
 boundary    p f p
 

examples/PACKAGES/phonon/2-1D-diatomic/phonon.log

@@ -1,206 +0,0 @@
-############################################################
-# group name of the atoms under study      : all
-# total number of atoms in the group       : 64
-# dimension of the system                  : 1 D
-# number of atoms per unit cell            : 2
-# dimension of the FFT mesh                : 32 x 1 x 1
-# number of wait steps before measurement  : 500000
-# frequency of the measurement             : 10
-# output result after this many measurement: 50000
-# number of processors used by this run    : 1
-############################################################
-# mapping information between lattice index and atom id
-# nx ny nz nucell
-32 1 1 2
-# l1 l2 l3 k atom_id
-0 0 0 0 1
-0 0 0 1 2
-1 0 0 0 3
-1 0 0 1 4
-2 0 0 0 5
-2 0 0 1 6
-3 0 0 0 7
-3 0 0 1 8
-4 0 0 0 9
-4 0 0 1 10
-5 0 0 0 11
-5 0 0 1 12
-6 0 0 0 13
-6 0 0 1 14
-7 0 0 0 15
-7 0 0 1 16
-8 0 0 0 17
-8 0 0 1 18
-9 0 0 0 19
-9 0 0 1 20
-10 0 0 0 21
-10 0 0 1 22
-11 0 0 0 23
-11 0 0 1 24
-12 0 0 0 25
-12 0 0 1 26
-13 0 0 0 27
-13 0 0 1 28
-14 0 0 0 29
-14 0 0 1 30
-15 0 0 0 31
-15 0 0 1 32
-16 0 0 0 33
-16 0 0 1 34
-17 0 0 0 35
-17 0 0 1 36
-18 0 0 0 37
-18 0 0 1 38
-19 0 0 0 39
-19 0 0 1 40
-20 0 0 0 41
-20 0 0 1 42
-21 0 0 0 43
-21 0 0 1 44
-22 0 0 0 45
-22 0 0 1 46
-23 0 0 0 47
-23 0 0 1 48
-24 0 0 0 49
-24 0 0 1 50
-25 0 0 0 51
-25 0 0 1 52
-26 0 0 0 53
-26 0 0 1 54
-27 0 0 0 55
-27 0 0 1 56
-28 0 0 0 57
-28 0 0 1 58
-29 0 0 0 59
-29 0 0 1 60
-30 0 0 0 61
-30 0 0 1 62
-31 0 0 0 63
-31 0 0 1 64
-############################################################
-############################################################
-# Current time step                      : 1000000
-# Total number of measurements           : 50000
-# Average temperature of the measurement : 0.00499889
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 2.0269 0 -1.43323 0 -1.43323 0 1.01345 0
-0.03125 0 0 2.06958 0 -1.44367 0.144297 -1.44367 -0.144297 1.03745 0
-0.0625 0 0 2.00734 -7.10386e-17 -1.36818 0.273607 -1.36818 -0.273607 1.02097 0
-0.09375 0 0 2.06033 7.36546e-16 -1.32894 0.389454 -1.32894 -0.389454 1.00889 3.19674e-16
-0.125 0 0 2.04516 7.25738e-16 -1.20961 0.516478 -1.20961 -0.516478 1.0073 2.84154e-16
-0.15625 0 0 2.05756 0 -1.12954 0.615757 -1.12954 -0.615757 1.02862 0
-0.1875 0 0 2.01319 0 -0.970491 0.627631 -0.970491 -0.627631 0.998014 0
-0.21875 0 0 1.92269 1.42077e-16 -0.863486 0.66779 -0.863486 -0.66779 1.00343 8.73509e-17
-0.25 0 0 1.99044 1.71855e-16 -0.671658 0.661397 -0.671658 -0.661397 0.956893 7.10386e-17
-0.28125 0 0 1.96341 -7.10386e-17 -0.556809 0.66713 -0.556809 -0.66713 0.987126 4.2268e-17
-0.3125 0 0 2.04354 0 -0.442943 0.661601 -0.442943 -0.661601 0.961726 1.77596e-17
-0.34375 0 0 1.98412 0 -0.313464 0.632666 -0.313464 -0.632666 1.01134 -2.21836e-17
-0.375 0 0 2.00509 2.17993e-17 -0.187554 0.499349 -0.187554 -0.499349 0.953607 -8.87982e-18
-0.40625 0 0 1.91679 0 -0.0962947 0.408121 -0.0962947 -0.408121 1.02919 0
-0.4375 0 0 1.98963 0 -0.0137565 0.277826 -0.0137565 -0.277826 1.01624 0
-0.46875 0 0 2.08228 0 -0.0312083 0.0872272 -0.0312083 -0.0872272 0.991567 0
-0.5 0 0 1.95481 0 0.0542224 0 0.0542224 0 1.00583 0
-0.53125 0 0 2.08228 0 -0.0312083 -0.0872272 -0.0312083 0.0872272 0.991567 0
-0.5625 0 0 1.98963 0 -0.0137565 -0.277826 -0.0137565 0.277826 1.01624 0
-0.59375 0 0 1.91679 0 -0.0962947 -0.408121 -0.0962947 0.408121 1.02919 0
-0.625 0 0 2.00509 -2.17993e-17 -0.187554 -0.499349 -0.187554 0.499349 0.953607 8.87982e-18
-0.65625 0 0 1.98412 0 -0.313464 -0.632666 -0.313464 0.632666 1.01134 2.21836e-17
-0.6875 0 0 2.04354 0 -0.442943 -0.661601 -0.442943 0.661601 0.961726 -1.77596e-17
-0.71875 0 0 1.96341 7.10386e-17 -0.556809 -0.66713 -0.556809 0.66713 0.987126 -4.2268e-17
-0.75 0 0 1.99044 -1.71855e-16 -0.671658 -0.661397 -0.671658 0.661397 0.956893 -7.10386e-17
-0.78125 0 0 1.92269 -1.42077e-16 -0.863486 -0.66779 -0.863486 0.66779 1.00343 -8.73509e-17
-0.8125 0 0 2.01319 0 -0.970491 -0.627631 -0.970491 0.627631 0.998014 0
-0.84375 0 0 2.05756 0 -1.12954 -0.615757 -1.12954 0.615757 1.02862 0
-0.875 0 0 2.04516 -7.25738e-16 -1.20961 -0.516478 -1.20961 0.516478 1.0073 -2.84154e-16
-0.90625 0 0 2.06033 -7.36546e-16 -1.32894 -0.389454 -1.32894 0.389454 1.00889 -3.19674e-16
-0.9375 0 0 2.00734 7.10386e-17 -1.36818 -0.273607 -1.36818 0.273607 1.02097 0
-0.96875 0 0 2.06958 0 -1.44367 -0.144297 -1.44367 0.144297 1.03745 0
-############################################################
-# Current time step                      : 1500000
-# Total number of measurements           : 100000
-# Average temperature of the measurement : 0.00499969
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 2.00227 0 -1.41582 0 -1.41582 0 1.00114 0
-0.03125 0 0 2.06839 -2.94857e-15 -1.44775 0.141336 -1.44775 -0.141336 1.03568 -1.48867e-15
-0.0625 0 0 1.99449 0 -1.35985 0.267438 -1.35985 -0.267438 0.997747 0
-0.09375 0 0 2.01906 7.07225e-16 -1.30258 0.390432 -1.30258 -0.390432 1.00279 3.55249e-16
-0.125 0 0 2.0047 0 -1.19787 0.503497 -1.19787 -0.503497 1.00067 -3.55249e-17
-0.15625 0 0 2.05042 4.26299e-16 -1.12849 0.613659 -1.12849 -0.613659 1.03457 1.85685e-16
-0.1875 0 0 1.99151 0 -0.971684 0.625667 -0.971684 -0.625667 0.990665 0
-0.21875 0 0 1.96519 -7.10498e-17 -0.861495 0.687109 -0.861495 -0.687109 1.0008 0
-0.25 0 0 2.01865 0 -0.687312 0.684014 -0.687312 -0.684014 0.977055 0
-0.28125 0 0 1.9933 0 -0.560168 0.698726 -0.560168 -0.698726 1.00805 -4.40715e-17
-0.3125 0 0 2.01323 0 -0.446505 0.648764 -0.446505 -0.648764 1.00283 -1.77625e-17
-0.34375 0 0 2.00398 0 -0.313827 0.630741 -0.313827 -0.630741 0.996834 0
-0.375 0 0 2.0191 0 -0.216211 0.499651 -0.216211 -0.499651 0.978322 0
-0.40625 0 0 1.97734 -4.44061e-18 -0.102328 0.398954 -0.102328 -0.398954 1.03793 0
-0.4375 0 0 1.99332 -2.22031e-18 -0.0639782 0.238226 -0.0639782 -0.238226 1.00811 -1.3774e-18
-0.46875 0 0 2.02854 0 -0.0151203 0.0911116 -0.0151203 -0.0911116 1.00593 0
-0.5 0 0 1.99466 0 0.0671755 0 0.0671755 0 0.967275 0
-0.53125 0 0 2.02854 0 -0.0151203 -0.0911116 -0.0151203 0.0911116 1.00593 0
-0.5625 0 0 1.99332 2.22031e-18 -0.0639782 -0.238226 -0.0639782 0.238226 1.00811 1.3774e-18
-0.59375 0 0 1.97734 4.44061e-18 -0.102328 -0.398954 -0.102328 0.398954 1.03793 0
-0.625 0 0 2.0191 0 -0.216211 -0.499651 -0.216211 0.499651 0.978322 0
-0.65625 0 0 2.00398 0 -0.313827 -0.630741 -0.313827 0.630741 0.996834 0
-0.6875 0 0 2.01323 0 -0.446505 -0.648764 -0.446505 0.648764 1.00283 1.77625e-17
-0.71875 0 0 1.9933 0 -0.560168 -0.698726 -0.560168 0.698726 1.00805 4.40715e-17
-0.75 0 0 2.01865 0 -0.687312 -0.684014 -0.687312 0.684014 0.977055 0
-0.78125 0 0 1.96519 7.10498e-17 -0.861495 -0.687109 -0.861495 0.687109 1.0008 0
-0.8125 0 0 1.99151 0 -0.971684 -0.625667 -0.971684 0.625667 0.990665 0
-0.84375 0 0 2.05042 -4.26299e-16 -1.12849 -0.613659 -1.12849 0.613659 1.03457 -1.85685e-16
-0.875 0 0 2.0047 0 -1.19787 -0.503497 -1.19787 0.503497 1.00067 3.55249e-17
-0.90625 0 0 2.01906 -7.07225e-16 -1.30258 -0.390432 -1.30258 0.390432 1.00279 -3.55249e-16
-0.9375 0 0 1.99449 0 -1.35985 -0.267438 -1.35985 0.267438 0.997747 0
-0.96875 0 0 2.06839 2.94857e-15 -1.44775 -0.141336 -1.44775 0.141336 1.03568 1.48867e-15
-############################################################
-# Current time step                      : 2000000
-# Total number of measurements           : 150000
-# Average temperature of the measurement : 0.00499897
-# Boltzmann constant under current units : 1
-# basis vector A1 = [2 0 0]
-# basis vector A2 = [0 1 0]
-# basis vector A3 = [0 0 1]
-############################################################
-# qx	 qy 	 qz 		 Phi(q)
-0 0 0 1.99479 0 -1.41053 0 -1.41053 0 0.997396 0
-0.03125 0 0 2.03068 0 -1.41965 0.138345 -1.41965 -0.138345 1.0155 0
-0.0625 0 0 1.99892 7.10396e-17 -1.36162 0.269053 -1.36162 -0.269053 1.00066 0
-0.09375 0 0 2.00599 0 -1.29893 0.389829 -1.29893 -0.389829 0.995323 0
-0.125 0 0 1.991 6.87803e-16 -1.20232 0.495552 -1.20232 -0.495552 0.991252 2.84159e-16
-0.15625 0 0 2.05187 1.42079e-16 -1.12612 0.617447 -1.12612 -0.617447 1.02736 0
-0.1875 0 0 1.97476 7.10396e-17 -0.972012 0.630423 -0.972012 -0.630423 0.996946 0
-0.21875 0 0 2.00314 0 -0.862555 0.695244 -0.862555 -0.695244 0.999215 0
-0.25 0 0 1.9755 0 -0.69573 0.680591 -0.69573 -0.680591 0.988546 0
-0.28125 0 0 1.99393 0 -0.560979 0.692292 -0.560979 -0.692292 0.995507 -3.55198e-17
-0.3125 0 0 2.00817 0 -0.436753 0.642127 -0.436753 -0.642127 0.989051 0
-0.34375 0 0 2.02348 0 -0.310766 0.620888 -0.310766 -0.620888 1.01631 0
-0.375 0 0 2.01177 0 -0.213987 0.483325 -0.213987 -0.483325 0.98933 0
-0.40625 0 0 1.97394 0 -0.116509 0.382146 -0.116509 -0.382146 1.03672 0
-0.4375 0 0 1.98656 0 -0.0609164 0.250798 -0.0609164 -0.250798 1.01266 1.39007e-18
-0.46875 0 0 2.03013 0 -0.0242785 0.120597 -0.0242785 -0.120597 1.02741 1.78858e-19
-0.5 0 0 1.98872 0 0.0648313 0 0.0648313 0 0.973791 0
-0.53125 0 0 2.03013 0 -0.0242785 -0.120597 -0.0242785 0.120597 1.02741 -1.78858e-19
-0.5625 0 0 1.98656 0 -0.0609164 -0.250798 -0.0609164 0.250798 1.01266 -1.39007e-18
-0.59375 0 0 1.97394 0 -0.116509 -0.382146 -0.116509 0.382146 1.03672 0
-0.625 0 0 2.01177 0 -0.213987 -0.483325 -0.213987 0.483325 0.98933 0
-0.65625 0 0 2.02348 0 -0.310766 -0.620888 -0.310766 0.620888 1.01631 0
-0.6875 0 0 2.00817 0 -0.436753 -0.642127 -0.436753 0.642127 0.989051 0
-0.71875 0 0 1.99393 0 -0.560979 -0.692292 -0.560979 0.692292 0.995507 3.55198e-17
-0.75 0 0 1.9755 0 -0.69573 -0.680591 -0.69573 0.680591 0.988546 0
-0.78125 0 0 2.00314 0 -0.862555 -0.695244 -0.862555 0.695244 0.999215 0
-0.8125 0 0 1.97476 -7.10396e-17 -0.972012 -0.630423 -0.972012 0.630423 0.996946 0
-0.84375 0 0 2.05187 -1.42079e-16 -1.12612 -0.617447 -1.12612 0.617447 1.02736 0
-0.875 0 0 1.991 -6.87803e-16 -1.20232 -0.495552 -1.20232 0.495552 0.991252 -2.84159e-16
-0.90625 0 0 2.00599 0 -1.29893 -0.389829 -1.29893 0.389829 0.995323 0
-0.9375 0 0 1.99892 -7.10396e-17 -1.36162 -0.269053 -1.36162 0.269053 1.00066 0
-0.96875 0 0 2.03068 0 -1.41965 -0.138345 -1.41965 0.138345 1.0155 0

examples/README

@@ -115,6 +115,7 @@ tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
 template: examples for using atom_style template and comparing to atom style molecular
 tersoff:  regression test input for Tersoff variants
 threebody: regression test input for a variety of threebody potentials
+triclinic: general triclinic simulation boxes versus orthogonal boxes
 ttm:      two-temeperature model examples
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command

examples/mliap/H_N_O_ccs.yace

@@ -0,0 +1,294 @@
+elements: [H, N, O] 
+E0: [0.000000, 0.000000, 0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+  2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.0, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [0, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 4.4, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [1, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 0]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 1]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.7, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+  [2, 2]: {nradmax: 2, lmax: 2, nradbasemax: 2, radbasename: ChebExpCos, radparameters: [3.3], radcoefficients: [[[1, 0], [1, 0], [1, 0]], [[0, 1], [0, 1], [0, 1]]], prehc: 0, lambdahc: 3.3, rcut: 5.5, dcut: 0.01, rcut_in: 0.1, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  1:
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 1, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 1, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+  2:
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 1], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [2, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 1], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 1], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 1], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [2, 2], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [1, 2], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [1, 2], ns: [2, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [2, 2], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
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+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
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+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
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+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [2, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 2], ns: [1, 1, 1], ls: [1, 2, 1], ms_combs: [-1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -2, 1, 1, -1, 0, 1, 0, -1], ctildes: [0.10540925533894599, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.21081851067789198, -0.18257418583505536, 0.25819888974716115, -0.18257418583505536, 0.10540925533894599]}
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+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [2, 1, 1], ms_combs: [-2, 1, 1, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 2, -1, -1], ctildes: [0.25819888974716115, -0.18257418583505536, -0.18257418583505536, 0.10540925533894599, 0.21081851067789198, 0.10540925533894599, -0.18257418583505536, -0.18257418583505536, 0.25819888974716115]}
+    - {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 2, 2], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
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+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 1], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 1, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 1, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [1, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}
+    - {mu0: 2, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [2, 2, 2, 2], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}

examples/mliap/README

@@ -160,3 +160,44 @@ in.mliap.so3.nn.Si
 ------------------
 
 Example of NN model with SO3 descriptors for Si
+
+NOTE: The use of ACE within mliap requires the generalized Glebsch-Gordan
+coefficients (a.k.a. coupling coefficients, ccs, etc.) are defined within
+a ctilde file. These are used to construct the ACE descriptors for both
+linear models and non-linear models within mliap. These define the size
+of the ACE basis used as well as hyperparameters for the basis functions
+for descriptors in mliap. These files may be generated with various
+software for fitting ACE models must follow the format for ACE C-Tilde
+potential files in `../PACKAGES/pace/*.ace` or the convenient yaml-based
+`.yace` format. For the ACE mliap interface, the coupling coefficient file
+should NOT include linear model coefficients. If the linear model coefficients
+are included in the coupling coefficient file, mliap will evaluate ACE
+contributions to a linear model rather than ACE descriptors.
+
+One convenient feature of mliap/ace, is that it enables the user to
+decouple the linear model coefficients and the ace descriptors. Both are
+typically included in ACE potentials with C-Tilde format. This is
+demonstrated in the first example for ACE: linear model coefficients are
+provided separately (in `linear_ACE_coeff.acecoeff`) from coupling
+coefficients (in `linear_ACE_ccs.yace`). They are combined in a linear
+pytorch model using `convert_mliap_lin_ACE.py`.
+
+in.mliap.pytorch.ace
+------------------
+
+Example of linear model with ACE descriptors for minimal Ta dataset
+
+in.mliap.ace.compute
+------------------
+
+Example for calculating multi-element ACE descriptors through ML-IAP
+
+in.mliap.pytorch.ace.NN
+------------------
+
+Example of NN model with ACE descriptors for minimal Ta dataset
+
+mliap_pytorch_ACE.py
+------------------
+
+Example of NN model with ACE descriptors for minimal Ta dataset through mliappy

examples/mliap/ace_compute_struct.data

@@ -0,0 +1,172 @@
+latte_cell_0.data (written by ASE) 
+
+161 	 atoms 
+3  atom types
+0.0                      12  xlo xhi
+0.0                      12  ylo yhi
+0.0                      12  zlo zhi
+
+
+Atoms 
+
+     1   3      1.2688096799999999      2.0079938400000001      2.7446829899999998
+     2   1      1.5343068200000001      2.0638766500000001      3.7105626900000002
+     3   1      1.7848279600000001      2.6755003400000001      2.2268847200000002
+     4   1              1.56251195      1.1089126899999999      2.3978115199999999
+     5   1             11.61728216              5.71881094      2.4732045999999999
+     6   2      6.5501865600000002      4.7439566800000001      3.6526025500000001
+     7   1      6.4564895299999998      4.1571673000000002      2.6975267999999999
+     8   2               2.0835561              1.59406078      8.5498047600000007
+     9   1      1.1041162499999999      1.4971771599999999      8.1507879200000009
+    10   1              2.60115534      2.2945960400000001              7.95374187
+    11   1      1.9817723300000001      2.0194066400000001      9.5128239400000005
+    12   1     0.99333338000000004      3.6983907299999998      8.1903947899999991
+    13   3      4.9484070999999998      5.3645501400000004              9.16152503
+    14   1      9.0716170599999995      9.3748453999999999      4.2276462400000003
+    15   2     0.30864418999999998      7.7136657499999997      2.9274995599999998
+    16   1              0.47661671              10.1807211              3.71160091
+    17   1              1.07465334      7.8226921999999997      3.5771466900000002
+    18   1     0.38402249999999999      8.3770493300000002      2.1748437100000002
+    19   1      11.435413410000001      7.7903735999999997      3.4040245499999999
+    20   3      6.1570384599999999             10.25988474              3.50899568
+    21   1      5.5932224399999999      9.5632944700000007      3.1446559000000001
+    22   2      1.7785569000000001      7.6312579300000003      9.1488452299999992
+    23   1      2.5594048599999999              6.96832838      9.3069700199999996
+    24   1              2.12441551      8.4547986999999996      8.6428622900000001
+    25   1              1.04552782      7.1697722800000001      8.5894244999999998
+    26   1     0.34824445999999998             10.17844028      9.1629463799999993
+    27   3      5.9638830399999998      10.723709400000001      9.4568803900000002
+    28   1      6.5890835699999997      10.926486110000001      8.7981925800000003
+    29   2      7.1065890400000002              1.83029753      3.3452543600000002
+    30   1      6.9229304999999997      1.8465022099999999      4.3089037100000001
+    31   1      8.0780433600000006      1.9303052199999999      3.2089521400000001
+    32   1      5.6795373600000003      10.471831630000001      4.3244390499999996
+    33   1              6.82999417     0.95850113000000003      2.9815288199999999
+    34   2      11.383805349999999      4.6301225199999996      2.5393688399999998
+    35   1     0.37927047000000003      4.1943216300000001              2.59073807
+    36   3      5.2376410099999999              1.91523463      9.7240636400000007
+    37   1      4.7887202499999999      2.7036936499999999      9.5698142300000004
+    38   1      9.8129906699999996      9.2075140700000002              4.08265499
+    39   1      4.7980879500000002      1.1403494700000001      9.6739962800000008
+    40   1      5.4455845600000004      2.0102099999999998      10.620773509999999
+    41   3     0.90954338999999995      4.6240093199999999      8.3108110600000007
+    42   1      11.909735319999999      4.7483814000000004      8.2500624600000005
+    43   2      7.3223424499999998               7.5866457      3.0245226500000002
+    44   1      7.4470362200000002      8.3169646700000008      3.7148003300000001
+    45   1      6.9073805300000002               7.9385021      2.1723768699999999
+    46   1      5.5542868500000004      5.1176065800000003      3.7655251999999999
+    47   1      6.8124309500000004      6.7778811599999997      3.3973232499999999
+    48   2     0.29575823000000001             11.04303794      3.1016142499999999
+    49   1     0.86490721999999998             11.83879228      3.6389974500000002
+    50   3              6.85201686      8.0846369300000003      8.8762878799999996
+    51   1      7.3351430100000004      7.4263498700000001      9.3821674799999997
+    52   1      6.7919613300000004      7.7595477199999996      7.9716174799999999
+    53   1      3.8990487699999998      6.4283490399999996      8.8832409600000002
+    54   1              5.95997296      9.9329723199999993      9.4746654699999997
+    55   3      11.403658979999999      10.371960359999999      9.2766092199999992
+    56   1      10.983666360000001      9.5157199800000001      9.1478757300000009
+    57   3      1.5223279700000001      5.3327331100000004     0.57537605999999997
+    58   1      2.3815113999999999      5.7251991200000001     0.77945295999999997
+    59   1     0.92079957000000001      6.0931282299999996     0.62203253000000003
+    60   3             11.23490924      2.9153355200000002      6.7585064099999999
+    61   1      10.792340190000001      2.9755225099999998      5.9000018399999998
+    62   1      10.751242059999999      2.1896156000000002      7.1807401500000001
+    63   3             11.39027944      7.3462855600000001      6.7258299499999996
+    64   1             10.92025679              6.69831954      7.2776696599999999
+    65   1             11.12238028      7.0632020999999998      5.8394107799999997
+    66   3      8.4684319499999994             10.71736286             10.60018556
+    67   1      8.5672201599999998      11.420466080000001             11.25794033
+    68   1      9.0803109800000001             10.04804949              10.9406517
+    69   3      6.5851757299999996      9.9940623399999993      6.5574614899999997
+    70   1      7.0276325799999997             10.76096604      6.1723333699999996
+    71   1      5.7419327400000002      10.384583920000001      6.8228822999999998
+    72   3      1.7600546399999999              1.01771919      5.4926787700000004
+    73   1      1.9704209100000001              1.01748419      6.4429703700000003
+    74   1              1.42973007              0.11076352      5.3470644900000002
+    75   1              2.61130613      9.7034123700000006      10.450306830000001
+    76   3              3.05086908             10.48131334      10.085189310000001
+    77   1      3.0032693199999998             10.93357295      9.3652121000000008
+    78   3      6.4631532199999997      8.7652058299999993      11.967847969999999
+    79   1      6.4506808400000004      9.6596595300000008      11.588956019999999
+    80   1      5.6611629700000003      8.3535737700000006      11.638443329999999
+    81   3      1.1745999300000001      5.2420690800000003      5.1001449699999997
+    82   1              1.31932881      5.5236392399999996      6.0128966300000002
+    83   1     0.58053834999999998      4.4898134599999997      5.2325565000000003
+    84   3      6.7275549699999999     0.78840874999999999      7.3817280900000002
+    85   1      6.3887965600000003              1.54670982      6.8634520400000003
+    86   1      7.6791783999999996     0.94039024000000004      7.2649461000000004
+    87   3      8.5476657199999995   0.0064750299999999997      5.0450514100000001
+    88   1      8.8736290899999997             11.10484108      4.8601807900000003
+    89   1      8.0477597599999999     0.20198361000000001      4.2357399400000002
+    90   3      1.2895030000000001      8.4280097900000008             11.82038504
+    91   1      1.4766666399999999      8.1087866399999999             10.87290333
+    92   1              2.10220669      8.1947620200000006              0.29510553
+    93   3      9.6797907599999995      6.4207335499999996      4.3469150599999997
+    94   1      8.9271530099999996              6.72940235      3.7974122399999999
+    95   1             10.20024126      5.9167739199999998              3.66976111
+    96   3              3.57411616      6.7041021699999996      3.8825478499999999
+    97   1      2.8894899500000002      6.1560529800000001      4.2980848099999998
+    98   1      4.3613707699999997      6.4304732400000004      4.3804965400000002
+    99   3               4.7506556      11.441853350000001              1.12537088
+   100   1      4.0861192800000001      10.748523670000001      1.1923347099999999
+   101   1      5.5035301600000004      10.965688249999999     0.73651277000000004
+   102   3      9.5254526399999992      4.8994443900000002      8.3732284099999994
+   103   1      8.7885959800000002      4.3508043900000004      8.6632831400000008
+   104   1      9.6149067499999994      4.6084911499999999      7.4540068699999997
+   105   3      4.1970746700000001              1.34592128              3.67401439
+   106   1      4.9437011999999996     0.74406280999999996                3.514068
+   107   1      4.1905534900000001      1.7730376000000001      2.7963049400000002
+   108   3              1.88232618             11.95451227     0.60024434000000004
+   109   1      2.0464587299999999             11.02454723              0.38329541
+   110   1      1.1518493700000001     0.17494340999999999             11.99928285
+   111   3      3.7593842199999998             11.01685511      6.4562050800000002
+   112   1      3.2125414299999999              10.4553747      5.8894917099999997
+   113   1      3.4166026899999999      10.821557670000001      7.3296563900000002
+   114   3      9.7039841399999993              3.95001545      11.894743249999999
+   115   1      10.461666060000001      3.9163117999999999      11.285435229999999
+   116   1             10.09834695      4.4026997400000001     0.68193007999999999
+   117   3      8.5639596400000002      3.5169507499999999      5.6224104199999996
+   118   1      8.3966650299999994      2.6262214699999999      5.2638164300000003
+   119   1      7.9695371399999999      4.0825059799999996      5.0049407400000003
+   120   3      9.6736245000000007     0.48030482000000002      7.9257577799999996
+   121   1      9.6131980400000003      11.883419180000001      7.1680923999999999
+   122   1      9.9784050299999993             11.90238635              8.63894187
+   123   3      3.9424153099999999      6.9650296699999998             11.60258943
+   124   1      4.2767152700000004      6.8460048999999996      10.670225220000001
+   125   1      4.6570638500000001      6.5129461500000003    0.091159879999999999
+   126   3      3.0570173199999999      9.6631958499999993      3.6611250599999998
+   127   1      2.5400490100000002      9.5743355000000001      2.8444047600000002
+   128   1      2.9314874400000002      8.7809807200000005      4.0425234200000002
+   129   3      7.4549612700000001      5.8430850799999998      11.011384720000001
+   130   1      8.1675884100000005      5.4639182799999997             10.47644287
+   131   1      6.7135573700000002      5.8393818399999997      10.361099749999999
+   132   3      9.8029139300000008      7.9578901699999998             10.21404942
+   133   1             10.38910242      8.3400641400000008             10.87949429
+   134   1      9.0637612000000001      7.6392374099999998      10.756928869999999
+   135   3      4.4963435599999997      4.1067935799999997             11.73387805
+   136   1      4.5473727899999998      4.9577970899999997             11.19223377
+   137   1      5.3588818399999996      4.1756111699999998     0.20355936999999999
+   138   3      9.5923448100000002      7.3418014600000001              1.34856172
+   139   1      8.8715593300000002      7.4776837199999999              2.05040471
+   140   1      9.0443221699999992      7.2732200799999998              0.54011714
+   141   3      7.0350963100000001              3.22348773               0.7070824
+   142   1      7.1784470499999999      4.1340314300000003      1.0184109699999999
+   143   1      7.7787854400000001      2.7888888399999998              1.15838887
+   144   3      9.2124107800000008     0.48085899999999998              1.21751966
+   145   1      9.6620436499999993      11.657271079999999              1.45318397
+   146   1      9.9404883900000005              1.11619136              1.18684594
+   147   3              1.19704207      9.5859959200000002      6.6190888899999996
+   148   1              0.25606413      9.6737366500000004      6.8319340899999998
+   149   1      1.2690051899999999      8.6249354900000004      6.5480112500000001
+   150   3     0.78256133999999999      2.6040609300000002      11.453408359999999
+   151   1              0.61502181      3.5607405999999999             11.40300991
+   152   1              1.55655312      2.5457368800000002      10.866733030000001
+   153   3      5.8627936099999998      7.1217054800000001              5.89173203
+   154   1      6.3432410700000004      7.9400136699999999      6.0855840299999997
+   155   1      5.5077296699999998      6.8468306800000001      6.7436875799999996
+   156   3      10.887828150000001      9.9637482500000001     0.51092815999999996
+   157   1             11.78841776      10.322043069999999     0.44704989000000001
+   158   1             11.02688182      9.2051906700000004      1.0976661299999999
+   159   3              3.93073389      4.1645674499999998      5.7137877000000001
+   160   1      4.6884062999999996      3.5788913299999998      5.5644605800000004
+   161   1      4.2956948500000003      4.7644888099999996      6.3801669700000003

examples/mliap/ccs_single_element.yace

@@ -0,0 +1,46 @@
+elements: [Ta] 
+E0: [0.000000] 
+deltaSplineBins: 0.001000 
+embeddings:
+  0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
+bonds:
+  [0, 0]: {nradmax: 8, lmax: 2, nradbasemax: 8, radbasename: ChebExpCos, radparameters: [0.5723], radcoefficients: [[[1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0], [1, 0, 0, 0, 0, 0, 0, 0]], [[0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0]], [[0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0]], [[0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0]], [[0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0]], [[0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0]], [[0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0], [0, 0, 0, 0, 0, 0, 1, 0]], [[0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1], [0, 0, 0, 0, 0, 0, 0, 1]]], prehc: 0, lambdahc: 0.5723, rcut: 4.842, dcut: 0.01, rcut_in: 0.595, dcut_in: 0.01, inner_cutoff_type: distance}
+functions:
+  0:
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [3], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [4], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [5], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [6], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [7], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [8], ls: [0], ms_combs: [0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 1], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [1, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 2], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [2, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 1, mus: [0, 0], ns: [3, 3], ls: [0, 0], ms_combs: [0, 0], ctildes: [1.0]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 1], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [1, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 2], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [2, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 3, mus: [0, 0], ns: [3, 3], ls: [1, 1], ms_combs: [-1, 1, 0, 0, 1, -1], ctildes: [0.5773502691896257, -0.5773502691896257, 0.5773502691896257]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 1], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [1, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 2], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [2, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 2, ndensity: 1, num_ms_combs: 5, mus: [0, 0], ns: [3, 3], ls: [2, 2], ms_combs: [-2, 2, -1, 1, 0, 0, 1, -1, 2, -2], ctildes: [0.4472135954999579, -0.4472135954999579, 0.447213595499958, -0.4472135954999579, 0.4472135954999579]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 1, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [1, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 1], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 0], ns: [2, 2, 2], ls: [1, 1, 2], ms_combs: [-1, -1, 2, -1, 0, 1, -1, 1, 0, 0, -1, 1, 0, 0, 0, 0, 1, -1, 1, -1, 0, 1, 0, -1, 1, 1, -2], ctildes: [0.19999999999999998, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.16329931618554522, -0.1414213562373095, 0.08164965809277261, -0.1414213562373095, 0.19999999999999998]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 1], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 1, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [1, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], ns: [2, 2, 2], ls: [2, 2, 2], ms_combs: [-2, 0, 2, -2, 1, 1, -2, 2, 0, -1, -1, 2, -1, 0, 1, -1, 1, 0, -1, 2, -1, 0, -2, 2, 0, -1, 1, 0, 0, 0, 0, 1, -1, 0, 2, -2, 1, -2, 1, 1, -1, 0, 1, 0, -1, 1, 1, -2, 2, -2, 0, 2, -1, -1, 2, 0, -2], ctildes: [0.10690449676496976, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, 0.05345224838248488, -0.10690449676496976, 0.05345224838248488, 0.10690449676496976, -0.1309307341415954, 0.05345224838248488, 0.05345224838248488, -0.1309307341415954, 0.10690449676496976, -0.1309307341415954, 0.10690449676496976]}
+    - {mu0: 0, rank: 4, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0, 0], ns: [1, 1, 1, 1], ls: [1, 1, 1, 1], ms_combs: [-1, -1, 1, 1, -1, 0, 0, 1, -1, 0, 1, 0, -1, 1, -1, 1, -1, 1, 0, 0, -1, 1, 1, -1, 0, -1, 0, 1, 0, -1, 1, 0, 0, 0, -1, 1, 0, 0, 0, 0, 0, 0, 1, -1, 0, 1, -1, 0, 0, 1, 0, -1, 1, -1, -1, 1, 1, -1, 0, 0, 1, -1, 1, -1, 1, 0, -1, 0, 1, 0, 0, -1, 1, 1, -1, -1], ctildes: [0.0, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, -0.3333333333333333, 0.3333333333333333, -0.3333333333333333, 0.0, 0.0, 0.3333333333333333, -0.3333333333333333, 0.3333333333333333, 0.0, 0.0, 0.0]}

examples/mliap/convert_mliap_lin_ACE.py

@@ -0,0 +1,32 @@
+import sys
+import numpy as np
+import torch
+
+# torch.nn.modules useful for defining a MLIAPPY model.
+from lammps.mliap.pytorch import TorchWrapper, IgnoreElems
+
+# Read coefficients
+coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4)
+# If using the "linear_ACE_pot.yace" instead of just the clebsch-gordan coefficients in "linear_ACE_ccs.yace",
+#   uncomment below
+
+#B_coeffs = np.genfromtxt("linear_ACE_coeff.acecoeff",skip_header=4)
+#coeffs = np.append(np.zeros(1),np.ones(len(B_coeffs)-1))
+
+# Write coefficients to a pytorch linear model
+bias = coeffs[0]
+weights = coeffs[1:]
+lin = torch.nn.Linear(weights.shape[0],1)
+lin.to(torch.float64)
+with torch.autograd.no_grad():
+    lin.weight.set_(torch.from_numpy(weights).unsqueeze(0))
+    lin.bias.set_(torch.as_tensor(bias,dtype=torch.float64).unsqueeze(0))
+
+# Wrap the pytorch model for usage with mliappy coupling.
+model = IgnoreElems(lin) # The linear module does not use the types.
+n_descriptors = lin.weight.shape[1]
+print ('ndescriptors',n_descriptors)
+n_elements = 1
+linked_model = TorchWrapper(model,n_descriptors=n_descriptors,n_elements=n_elements)
+
+torch.save(linked_model,"Ta_ACE.mliap.pytorch.model.pt")

examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.1

@@ -0,0 +1,494 @@
+# Time-averaged data for fix ace
+# TimeStep Number-of-rows
+# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
+0 490
+1 110 633.523 94.3568 17.1047 76.4593 415.72 84.4227 -10.3669 -22.6058 87.5916 -41.6713 14.2935 27.1643 -8.83449 45.539 0.0366547 86.1936 355.524 -9.24098 -4.62886 253.597 -3.89066 -13.051 12.2233 -13.4372 -10.3377 26.0544 5.90582 -29.6058 -123.735 14.1872 28.3718 -2.68723 -36.2963 17.3347 -7.52363 4.01093 21.5542 -150.176 49.1667 106.382 -20.5777 75.3918 12.7539 111.763 -61.6208 56.1044 -51.3912 -31.1257 -21.8452 31.6135 -16.4593 -46.7547 8.4484 -2.80826 -1.50179 2.5356 12.6505 -3.37075 15.4133 24.4245 -17.8721 -68.7976 3.20778 -20.9546 -24.8015 -0.708063 16.8285 25.2232 -31.5949 10.7568 -4.07798 17.5517 -24.71 -27.9933 19.8963 -19.4328 298.998 84.3421 43.4922 99.149 -70.3035 176.822 52.3432 -31.6464 42.3741 32.5112 80.4142 -51.6128 67.8793 -73.6841 197.193 8 1.52077 0.095878 25.0149 2.59269 17.1047 76.4593 0.0761166 0.811713 -1.30106 -0.00129584 0.111902 -0.0021799 0.0422313 -0.251236 0.0584668 -0.0193025 -0.01626 0.0327912 -0.206827 0.9039 -0.0332059 3.01698 -1.13334 0.00387133 6.40468 4.05506 0.00624923 -0.0527616 -2.82349 22.795 -2.42196 0.0251087 0.553167 6.5214 -0.15104 -5.49453 -0.0802715 0.913327 -0.334148 0.371537 0.101263 -0.293913 0.00293122 -14.9572 -0.0221277 -0.438643 -0.00945227 1.15262 0.325325 -0.0479565 -0.0576038 -2.21483 0.0504201 0.051311 -2.85708 -0.252836 -0.147617 0.195349 0.0168697 -0.173079 -0.290278 -0.122316 0.657922 -0.00989331 -3.23063 -0.0649301 -0.0401127 -0.245247 0.0816411 -0.366203 2.08759 -0.808832 -1.27672 0.0275694 0.976563 0.0311902 44.7557 2.54472 4.6908 0.618434 -0.591044 6.06674 0.00299428 0.0388937 0.216562 0.685479 0.0208758 -0.0286578 0.0927639 -0.175599 1.58264 43 415.72 25.0149 84.4227 2.59269 112.55 11.2771 19.2603 -1.22032 27.1819 -1.40836 -1.25201 -13.3198 -0.183368 -1.72716 2.25056 0.669987 -1.28528 -11.5485 4.82046 32.6867 -23.7778 -1.32993 -3.13072 0.649938 -11.5006 -2.62278 5.10788 0.548024 219.188 10.0932 -110.928 30.4814 0.276871 -8.57081 -42.4809 -0.452488 0.144132 -0.275055 1.20694 -20.9224 3.34223 -0.36309 69.1926 28.1069 -0.140381 1.18327 3.75663 4.05765 -1.06858 -3.14327 -1.12221 0.910422 2.88772 10.5331 -4.93061 -11.8662 3.67678 -3.34633 -0.0501799 0.46571 -1.69755 6.2103 -3.44241 -3.91512 26.2264 -1.55167 1.4658 -0.808121 0.272213 6.48859 2.32689 -2.05316 2.03777 1.25839 0.0492927 -7.12287 381.036 52.2256 27.4835 34.5144 -28.0414 61.287 8.66705 -6.46335 7.84842 5.0521 6.94067 -5.54313 6.83136 -6.70729 14.1039 0
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examples/mliap/dat_out.03Mar24.mliap.ace.compute.g++.4

@@ -0,0 +1,494 @@
+# Time-averaged data for fix ace
+# TimeStep Number-of-rows
+# Row c_ace[1] c_ace[2] c_ace[3] c_ace[4] c_ace[5] c_ace[6] c_ace[7] c_ace[8] c_ace[9] c_ace[10] c_ace[11] c_ace[12] c_ace[13] c_ace[14] c_ace[15] c_ace[16] c_ace[17] c_ace[18] c_ace[19] c_ace[20] c_ace[21] c_ace[22] c_ace[23] c_ace[24] c_ace[25] c_ace[26] c_ace[27] c_ace[28] c_ace[29] c_ace[30] c_ace[31] c_ace[32] c_ace[33] c_ace[34] c_ace[35] c_ace[36] c_ace[37] c_ace[38] c_ace[39] c_ace[40] c_ace[41] c_ace[42] c_ace[43] c_ace[44] c_ace[45] c_ace[46] c_ace[47] c_ace[48] c_ace[49] c_ace[50] c_ace[51] c_ace[52] c_ace[53] c_ace[54] c_ace[55] c_ace[56] c_ace[57] c_ace[58] c_ace[59] c_ace[60] c_ace[61] c_ace[62] c_ace[63] c_ace[64] c_ace[65] c_ace[66] c_ace[67] c_ace[68] c_ace[69] c_ace[70] c_ace[71] c_ace[72] c_ace[73] c_ace[74] c_ace[75] c_ace[76] c_ace[77] c_ace[78] c_ace[79] c_ace[80] c_ace[81] c_ace[82] c_ace[83] c_ace[84] c_ace[85] c_ace[86] c_ace[87] c_ace[88] c_ace[89] c_ace[90] c_ace[91] c_ace[92] c_ace[93] c_ace[94] c_ace[95] c_ace[96] c_ace[97] c_ace[98] c_ace[99] c_ace[100] c_ace[101] c_ace[102] c_ace[103] c_ace[104] c_ace[105] c_ace[106] c_ace[107] c_ace[108] c_ace[109] c_ace[110] c_ace[111] c_ace[112] c_ace[113] c_ace[114] c_ace[115] c_ace[116] c_ace[117] c_ace[118] c_ace[119] c_ace[120] c_ace[121] c_ace[122] c_ace[123] c_ace[124] c_ace[125] c_ace[126] c_ace[127] c_ace[128] c_ace[129] c_ace[130] c_ace[131] c_ace[132] c_ace[133] c_ace[134] c_ace[135] c_ace[136] c_ace[137] c_ace[138] c_ace[139] c_ace[140] c_ace[141] c_ace[142] c_ace[143] c_ace[144] c_ace[145] c_ace[146] c_ace[147] c_ace[148] c_ace[149] c_ace[150] c_ace[151] c_ace[152] c_ace[153] c_ace[154] c_ace[155] c_ace[156] c_ace[157] c_ace[158] c_ace[159] c_ace[160] c_ace[161] c_ace[162] c_ace[163] c_ace[164] c_ace[165] c_ace[166] c_ace[167] c_ace[168] c_ace[169] c_ace[170] c_ace[171] c_ace[172] c_ace[173] c_ace[174] c_ace[175] c_ace[176] c_ace[177] c_ace[178] c_ace[179] c_ace[180] c_ace[181] c_ace[182] c_ace[183] c_ace[184] c_ace[185] c_ace[186] c_ace[187] c_ace[188] c_ace[189] c_ace[190] c_ace[191] c_ace[192] c_ace[193] c_ace[194] c_ace[195] c_ace[196] c_ace[197] c_ace[198] c_ace[199] c_ace[200] c_ace[201] c_ace[202] c_ace[203] c_ace[204] c_ace[205] c_ace[206] c_ace[207] c_ace[208] c_ace[209] c_ace[210] c_ace[211] c_ace[212] c_ace[213] c_ace[214] c_ace[215] c_ace[216] c_ace[217] c_ace[218] c_ace[219] c_ace[220] c_ace[221] c_ace[222] c_ace[223] c_ace[224] c_ace[225] c_ace[226] c_ace[227] c_ace[228] c_ace[229] c_ace[230] c_ace[231] c_ace[232] c_ace[233] c_ace[234] c_ace[235] c_ace[236] c_ace[237] c_ace[238] c_ace[239] c_ace[240] c_ace[241] c_ace[242] c_ace[243] c_ace[244] c_ace[245] c_ace[246] c_ace[247] c_ace[248] c_ace[249] c_ace[250] c_ace[251] c_ace[252] c_ace[253] c_ace[254] c_ace[255] c_ace[256] c_ace[257] c_ace[258] c_ace[259] c_ace[260] c_ace[261] c_ace[262] c_ace[263] c_ace[264] c_ace[265] c_ace[266] c_ace[267] c_ace[268] c_ace[269] c_ace[270] c_ace[271] c_ace[272] c_ace[273] c_ace[274] c_ace[275] c_ace[276] c_ace[277]
+0 490
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+489 0 6.48135 1.11172 0.637761 0.675066 0.844992 1.20883 -2.48425 -10.0947 7.84818 -7.41694 -1.03638 1.33722 -0.544773 3.68794 0.260176 0.815007 9.80776 -2.0827 1.32953 -6.29959 -0.914661 -1.192 0.89498 -3.72871 -2.10434 0.730306 0.761194 -1.14002 -0.306434 0.999653 2.40305 2.87883 -5.77388 1.45285 -1.03958 0.033106 4.17061 -27.0804 -4.94245 0.523481 -1.05826 14.0775 -0.684617 5.81796 -0.689375 1.5585 -0.170617 8.55688 0.648791 -14.7614 -1.79816 6.69629 -1.18044 1.02491 -1.40824 7.41314 4.31149 9.18351 3.67926 1.64711 -2.49212 -10.1237 10.3468 -5.6308 3.70185 -6.22575 9.85305 3.68003 -5.06533 4.97463 1.46876 -2.66848 -5.38903 6.39589 0.513014 -1.96446 103.28 38.114 19.3046 18.4584 -1.45462 32.2847 4.43121 6.06069 1.32544 19.7247 2.08335 0.998187 1.04283 -0.217852 16.1095 0 -0.0731037 -0.0119432 0.87097 0.29521 0.637761 0.675066 0.0198503 0.144099 0.280025 0.000327094 0.0156015 0.0231883 -0.0364042 0.0401706 -0.0188647 0.00289707 0.00850609 0.178191 -0.412543 -0.189137 0.0431115 -0.0527586 -0.576407 -0.00175138 0.529309 0.736589 0.0080008 0.050934 1.23749 0.713713 1.39947 -0.0116691 0.294458 0.0271835 0.0485913 2.19763 0.0236449 0.254134 0.289055 -0.131043 0.0767693 0.0174293 -0.00304164 3.91509 0.348117 0.255642 0.00408404 0.430596 0.204458 0.0172813 0.0211231 0.981862 -0.158073 0.103116 -2.81203 -0.167168 0.0630573 -0.0733476 -0.0565629 0.0583924 -0.0912881 0.0752447 1.74223 0.0056339 9.26457 -0.0135204 -0.0137639 -0.14143 -0.154562 -0.652322 4.14515 -0.0153155 -0.795173 -0.0844102 1.39272 -0.00858579 -17.1922 -1.69161 2.33772 0.0461219 -0.171617 -3.59526 -0.008332 0.00275126 -0.234216 0.583808 -0.00700035 0.0148837 -0.0274091 0.0995972 -1.38493 0 0.844992 0.87097 1.20883 0.29521 -1.10863 -0.0826081 2.98352 -0.402221 5.2814 -0.358653 0.542296 2.11206 -0.0559575 0.127425 0.359256 0.285919 0.144454 -1.21263 6.09614 -3.31607 0.204589 -0.380484 0.617116 1.04404 1.53652 -0.591318 0.512349 -0.0168729 45.385 2.5364 -7.79246 5.65976 0.0407566 -5.35147 -1.51557 0.149576 0.089536 -0.123944 0.575389 -5.23618 0.941393 -0.076841 14.8924 10.5435 0.0628016 0.50068 1.96505 -0.479465 1.16831 -4.53426 5.83272 1.69673 -0.466023 -12.3368 -0.455553 -5.41649 1.69444 -1.51773 1.09847 -1.23753 1.28023 3.97355 -1.04971 0.236018 -25.9599 0.908922 -4.36393 0.0357096 0.239566 0.183314 0.431878 -1.20691 0.959995 0.932382 -0.239638 -1.50677 26.8327 -22.1142 37.845 -4.28263 -4.87658 22.8565 -1.27986 -2.5888 5.74261 -1.41072 2.43303 -4.42997 5.8916 -5.26824 6.58995 0
+490 0 -5.45705 -3.20404 -0.15165 0.121147 3.57285 -0.527747 1.72153 -12.2986 4.35711 7.26771 -1.05039 4.40357 -0.190014 7.26292 -0.711694 -1.40129 -33.2057 0.947957 -3.24541 13.697 -0.529298 2.53815 1.01059 1.24088 0.721162 -0.0333592 -0.231655 1.52409 -3.90155 2.89614 2.03005 -2.00243 9.62884 -2.03133 1.09959 -0.342412 -1.52252 27.7372 0.328641 1.92618 0.0360569 -10.1762 1.33137 3.57842 1.06234 2.2924 2.56217 -13.6417 -2.45469 8.22184 3.45487 40.6032 5.31173 -0.0451398 1.97347 15.1497 13.9031 5.22826 -2.08521 0.779626 -3.04586 5.47615 7.56217 0.204151 -0.948924 -5.77773 -1.86539 -1.23773 -5.80122 2.61595 0.759376 4.14743 0.973944 1.42816 -8.98685 21.6576 -143.077 -32.9073 9.67235 -21.153 16.7681 -21.9364 1.20047 0.0260855 -12.6697 35.8202 5.56092 -3.41968 -4.20056 2.01185 27.1485 0 0.561687 0.0555287 -0.0550541 -0.444588 -0.15165 0.121147 0.0696616 -0.152543 -0.562579 -0.000944794 -0.0190333 0.0315273 -0.0993236 0.491113 0.0433841 -0.014192 -0.0537379 -0.0814859 -0.565765 0.560164 0.115193 -0.378002 -0.142328 0.00307907 -1.18424 -3.63103 -0.012908 0.0395564 0.0213462 -3.35037 0.464771 -0.0370028 -0.390862 -0.943191 -0.059377 1.22344 -0.0640941 -0.536478 0.13823 -0.418691 0.00887406 -0.18932 -0.00799127 5.42099 0.501035 -0.600604 -0.00697162 1.23767 0.421442 0.068587 -0.0586003 0.921296 -0.169205 -0.0409049 2.20275 -0.0461771 -0.11472 0.181058 0.0457817 -0.188295 -0.0406809 0.0123562 -0.0552838 0.0509684 7.04953 0.136715 -0.655631 0.121335 0.547564 0.382223 4.95922 -0.611779 -0.315263 -0.164711 -0.214788 0.0241342 -39.2357 0.368708 -1.61364 0.300948 0.674127 -0.0261883 0.106277 -0.00519683 0.162997 1.03903 0.0162709 0.0347909 -0.0190052 0.0409546 1.73009 0 3.57285 -0.0550541 -0.527747 -0.444588 4.08631 0.1957 -1.31491 -4.30411 -7.98324 0.426792 -0.46202 6.81327 0.0850973 1.13291 -0.347492 -0.474851 -0.42294 1.55577 0.571317 4.25915 4.09073 -2.17707 3.82838 0.341378 -4.74905 -0.203726 -2.66634 -0.0775865 -48.0281 -0.310203 5.37433 1.96399 -0.0659725 -13.7711 7.40565 0.515475 -0.0249172 -0.65564 -0.0308012 -2.0487 -1.43116 -0.0158888 -6.92515 -5.95796 -0.0357136 -0.194234 -0.767528 0.0118209 0.0780052 3.91601 -19.6127 1.30233 0.671868 20.8764 -0.296887 7.78508 -1.46411 0.61173 -6.38478 1.2373 3.18546 -8.01273 1.61338 11.0295 76.3328 -0.0272367 2.79981 -0.125313 0.996112 3.05001 -2.54373 0.515527 -0.715533 -0.0253005 -0.0908025 1.54838 -96.8991 -29.6753 25.7231 -7.83316 1.05908 3.90979 -3.21038 1.51359 -2.72086 8.64121 -0.735253 -0.303906 -0.082213 -0.461399 3.78221 0

examples/mliap/in.mliap.ace.compute

@@ -0,0 +1,25 @@
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom &
+        pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+
+uncompute   ace
+unfix       ace

examples/mliap/in.mliap.pytorch.ace

@@ -0,0 +1,54 @@
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+

examples/mliap/in.mliap.pytorch.ace.NN

@@ -0,0 +1,60 @@
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+

examples/mliap/linear_ACE_coeff.acecoeff

@@ -0,0 +1,148 @@
+# FitSNAP generated on 2024-02-14 14:25:57.119062 with Hash: 25830dc0b45aefc59d0d17c55647440f
+
+1 142
+Ta
+ 0.0                            #  B[0] 
+ -22.5771067833568999           #  B[1, 0, 0, 1, 0] 
+ -0.0226270954591753157         #  B[2, 0, 0, 2, 0] 
+ 21.0023473528220208            #  B[3, 0, 0, 3, 0] 
+ 1.7434645625400198             #  B[4, 0, 0, 4, 0] 
+ 0.113236864432865389           #  B[5, 0, 0, 5, 0] 
+ 5.43628451822269376            #  B[6, 0, 0, 6, 0] 
+ -2.36555723449260613           #  B[7, 0, 0, 7, 0] 
+ 0.0                            #  B[8, 0, 0, 8, 0] 
+ 0.0                            #  B[9, 0, 0, 9, 0] 
+ 0.0                            #  B[10, 0, 0, 10, 0] 
+ 0.0                            #  B[11, 0, 0, 11, 0] 
+ 0.0                            #  B[12, 0, 0, 12, 0] 
+ 0.0                            #  B[13, 0, 0, 13, 0] 
+ 0.0                            #  B[14, 0, 0, 14, 0] 
+ 0.0                            #  B[15, 0, 0, 15, 0] 
+ 0.0                            #  B[16, 0, 0, 16, 0] 
+ 0.0                            #  B[17, 0, 0, 17, 0] 
+ 0.0                            #  B[18, 0, 0, 18, 0] 
+ 0.0                            #  B[19, 0, 0, 19, 0] 
+ 0.0                            #  B[20, 0, 0, 20, 0] 
+ 0.0                            #  B[21, 0, 0, 21, 0] 
+ 0.0                            #  B[22, 0, 0, 22, 0] 
+ 10.170453688417453             #  B[23, 0, 0, 0, 1, 1, 0, 0] 
+ -1044.76281713462254           #  B[24, 0, 0, 0, 1, 2, 0, 0] 
+ 572.709651057556016            #  B[25, 0, 0, 0, 1, 3, 0, 0] 
+ -207.396680818678306           #  B[26, 0, 0, 0, 1, 4, 0, 0] 
+ 32.7288559698408079            #  B[27, 0, 0, 0, 1, 5, 0, 0] 
+ 0.00305266310444371686         #  B[28, 0, 0, 0, 2, 2, 0, 0] 
+ 400.569893681083443            #  B[29, 0, 0, 0, 2, 3, 0, 0] 
+ 778.880194276356406            #  B[30, 0, 0, 0, 2, 4, 0, 0] 
+ 170.855019855882375            #  B[31, 0, 0, 0, 2, 5, 0, 0] 
+ -205.570286473228464           #  B[32, 0, 0, 0, 3, 3, 0, 0] 
+ -398.963313160853545           #  B[33, 0, 0, 0, 3, 4, 0, 0] 
+ -83.81056240085789             #  B[34, 0, 0, 0, 3, 5, 0, 0] 
+ 180.0562397293142              #  B[35, 0, 0, 0, 4, 4, 0, 0] 
+ -20.5002365523065428           #  B[36, 0, 0, 0, 4, 5, 0, 0] 
+ 0.0                            #  B[37, 0, 0, 0, 5, 5, 0, 0] 
+ -24.8835644197873833           #  B[38, 0, 0, 0, 1, 1, 1, 1] 
+ 147.129769901050679            #  B[39, 0, 0, 0, 1, 2, 1, 1] 
+ 0.0713620917875858463          #  B[40, 0, 0, 0, 1, 3, 1, 1] 
+ -17.3833330953580933           #  B[41, 0, 0, 0, 1, 4, 1, 1] 
+ 37.5505432848029557            #  B[42, 0, 0, 0, 1, 5, 1, 1] 
+ 0.0191804654757119011          #  B[43, 0, 0, 0, 2, 2, 1, 1] 
+ -96.7487163459104664           #  B[44, 0, 0, 0, 2, 3, 1, 1] 
+ -0.00658154694809357909        #  B[45, 0, 0, 0, 2, 4, 1, 1] 
+ -208.124342352098012           #  B[46, 0, 0, 0, 2, 5, 1, 1] 
+ -0.0268971567040146194         #  B[47, 0, 0, 0, 3, 3, 1, 1] 
+ 8.21287123634444605            #  B[48, 0, 0, 0, 3, 4, 1, 1] 
+ 71.6589883121345395            #  B[49, 0, 0, 0, 3, 5, 1, 1] 
+ 17.6098825203311371            #  B[50, 0, 0, 0, 4, 4, 1, 1] 
+ -39.1469526467952562           #  B[51, 0, 0, 0, 4, 5, 1, 1] 
+ 0.0                            #  B[52, 0, 0, 0, 5, 5, 1, 1] 
+ 2.81218558029911136            #  B[53, 0, 0, 0, 1, 1, 2, 2] 
+ -80.6108937358992534           #  B[54, 0, 0, 0, 1, 2, 2, 2] 
+ 25.3006460556791914            #  B[55, 0, 0, 0, 1, 3, 2, 2] 
+ -0.116123733569896734          #  B[56, 0, 0, 0, 1, 4, 2, 2] 
+ -8.10435957901752779           #  B[57, 0, 0, 0, 1, 5, 2, 2] 
+ 0.00593831884284745735         #  B[58, 0, 0, 0, 2, 2, 2, 2] 
+ 0.0206072280264136751          #  B[59, 0, 0, 0, 2, 3, 2, 2] 
+ 112.907541723710054            #  B[60, 0, 0, 0, 2, 4, 2, 2] 
+ -25.3781020910149273           #  B[61, 0, 0, 0, 2, 5, 2, 2] 
+ 15.4580129414526724            #  B[62, 0, 0, 0, 3, 3, 2, 2] 
+ -58.4875833673028822           #  B[63, 0, 0, 0, 3, 4, 2, 2] 
+ 27.8541236484384527            #  B[64, 0, 0, 0, 3, 5, 2, 2] 
+ 0.0                            #  B[65, 0, 0, 0, 4, 4, 2, 2] 
+ 0.0                            #  B[66, 0, 0, 0, 4, 5, 2, 2] 
+ 0.0                            #  B[67, 0, 0, 0, 5, 5, 2, 2] 
+ 9.58210832281941371            #  B[68, 0, 0, 0, 1, 1, 3, 3] 
+ -33.4771846186537587           #  B[69, 0, 0, 0, 1, 2, 3, 3] 
+ -0.147879214073858095          #  B[70, 0, 0, 0, 1, 3, 3, 3] 
+ -0.983689688855974187          #  B[71, 0, 0, 0, 1, 4, 3, 3] 
+ -11.2679823588990811           #  B[72, 0, 0, 0, 1, 5, 3, 3] 
+ 189.312912024886742            #  B[73, 0, 0, 0, 2, 2, 3, 3] 
+ -0.0774443286916917523         #  B[74, 0, 0, 0, 2, 3, 3, 3] 
+ -0.102873783395946994          #  B[75, 0, 0, 0, 2, 4, 3, 3] 
+ -0.0756462323598340036         #  B[76, 0, 0, 0, 2, 5, 3, 3] 
+ -53.7511259632733953           #  B[77, 0, 0, 0, 3, 3, 3, 3] 
+ 33.9879339807403227            #  B[78, 0, 0, 0, 3, 4, 3, 3] 
+ 0.0                            #  B[79, 0, 0, 0, 3, 5, 3, 3] 
+ -0.00814999871185459988        #  B[80, 0, 0, 0, 4, 4, 3, 3] 
+ 0.0                            #  B[81, 0, 0, 0, 4, 5, 3, 3] 
+ 3.05035839717992552            #  B[82, 0, 0, 0, 5, 5, 3, 3] 
+ 1.76189504052993939            #  B[83, 0, 0, 0, 1, 1, 4, 4] 
+ -0.0109697500983353419         #  B[84, 0, 0, 0, 1, 2, 4, 4] 
+ -5.99440757040523309           #  B[85, 0, 0, 0, 1, 3, 4, 4] 
+ 0.116301402805795331           #  B[86, 0, 0, 0, 1, 4, 4, 4] 
+ 0.0                            #  B[87, 0, 0, 0, 1, 5, 4, 4] 
+ 0.0172995235996694294          #  B[88, 0, 0, 0, 2, 2, 4, 4] 
+ -0.00135295336403791727        #  B[89, 0, 0, 0, 2, 3, 4, 4] 
+ -31.9743471589821553           #  B[90, 0, 0, 0, 2, 4, 4, 4] 
+ 11.6375525926016525            #  B[91, 0, 0, 0, 2, 5, 4, 4] 
+ 7.1785297948853044             #  B[92, 0, 0, 0, 3, 3, 4, 4] 
+ 12.9049178783604273            #  B[93, 0, 0, 0, 3, 4, 4, 4] 
+ 0.0173960354063151836          #  B[94, 0, 0, 0, 3, 5, 4, 4] 
+ -5.44937275307428326           #  B[95, 0, 0, 0, 4, 4, 4, 4] 
+ 0.0                            #  B[96, 0, 0, 0, 4, 5, 4, 4] 
+ 0.0                            #  B[97, 0, 0, 0, 5, 5, 4, 4] 
+ 0.0                            #  B[98, 0, 0, 0, 1, 1, 5, 5] 
+ 10.7017857691284473            #  B[99, 0, 0, 0, 1, 2, 5, 5] 
+ 0.0                            #  B[100, 0, 0, 0, 1, 3, 5, 5] 
+ -2.64659600238826176           #  B[101, 0, 0, 0, 1, 4, 5, 5] 
+ 0.0                            #  B[102, 0, 0, 0, 1, 5, 5, 5] 
+ -360.963728954691078           #  B[103, 0, 0, 0, 2, 2, 5, 5] 
+ 180.302930506343245            #  B[104, 0, 0, 0, 2, 3, 5, 5] 
+ -0.0927167842886253007         #  B[105, 0, 0, 0, 2, 4, 5, 5] 
+ -54.9792205296734906           #  B[106, 0, 0, 0, 2, 5, 5, 5] 
+ 0.0622968474897991967          #  B[107, 0, 0, 0, 3, 3, 5, 5] 
+ -19.0759694688697401           #  B[108, 0, 0, 0, 3, 4, 5, 5] 
+ 26.6639152270046758            #  B[109, 0, 0, 0, 3, 5, 5, 5] 
+ 0.0                            #  B[110, 0, 0, 0, 4, 4, 5, 5] 
+ -2.17726871628644325           #  B[111, 0, 0, 0, 4, 5, 5, 5] 
+ 0.0                            #  B[112, 0, 0, 0, 5, 5, 5, 5] 
+ 4.41210696714003525            #  B[113, 0, 0, 0, 0, 1, 1, 1, 1, 1, 2, 2] 
+ 0.0497159733881680083          #  B[114, 0, 0, 0, 0, 1, 1, 2, 1, 1, 2, 2] 
+ 3.50516630159326947            #  B[115, 0, 0, 0, 0, 1, 1, 3, 1, 1, 2, 2] 
+ 14.6179669221722417            #  B[116, 0, 0, 0, 0, 1, 2, 1, 1, 1, 2, 2] 
+ 755.058663506306175            #  B[117, 0, 0, 0, 0, 1, 2, 2, 1, 1, 2, 2] 
+ -240.568322578754731           #  B[118, 0, 0, 0, 0, 1, 2, 3, 1, 1, 2, 2] 
+ 0.0488714570610267046          #  B[119, 0, 0, 0, 0, 1, 3, 1, 1, 1, 2, 2] 
+ -187.841135117587072           #  B[120, 0, 0, 0, 0, 1, 3, 2, 1, 1, 2, 2] 
+ 32.3758624271038684            #  B[121, 0, 0, 0, 0, 1, 3, 3, 1, 1, 2, 2] 
+ 118.101507848151186            #  B[122, 0, 0, 0, 0, 2, 2, 1, 1, 1, 2, 2] 
+ -0.0136264036603733017         #  B[123, 0, 0, 0, 0, 2, 2, 2, 1, 1, 2, 2] 
+ -226.591848522424016           #  B[124, 0, 0, 0, 0, 2, 2, 3, 1, 1, 2, 2] 
+ 0.0333288835492624586          #  B[125, 0, 0, 0, 0, 2, 3, 1, 1, 1, 2, 2] 
+ -0.0087547361274342983         #  B[126, 0, 0, 0, 0, 2, 3, 2, 1, 1, 2, 2] 
+ 0.0104057653307802946          #  B[127, 0, 0, 0, 0, 2, 3, 3, 1, 1, 2, 2] 
+ -25.2394489573255107           #  B[128, 0, 0, 0, 0, 3, 3, 1, 1, 1, 2, 2] 
+ -83.6076290271592057           #  B[129, 0, 0, 0, 0, 3, 3, 2, 1, 1, 2, 2] 
+ 80.3884647598460305            #  B[130, 0, 0, 0, 0, 3, 3, 3, 1, 1, 2, 2] 
+ -0.669731707137959487          #  B[131, 0, 0, 0, 0, 1, 1, 1, 2, 2, 2, 2] 
+ 0.0358960112501990058          #  B[132, 0, 0, 0, 0, 1, 1, 2, 2, 2, 2, 2] 
+ 0.613904373803016767           #  B[133, 0, 0, 0, 0, 1, 1, 3, 2, 2, 2, 2] 
+ 0.00183254800152801494         #  B[134, 0, 0, 0, 0, 1, 2, 2, 2, 2, 2, 2] 
+ 0.0722024283268215966          #  B[135, 0, 0, 0, 0, 1, 2, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[136, 0, 0, 0, 0, 1, 3, 3, 2, 2, 2, 2] 
+ -0.0365564305694157377         #  B[137, 0, 0, 0, 0, 2, 2, 2, 2, 2, 2, 2] 
+ 0.0114527487193957864          #  B[138, 0, 0, 0, 0, 2, 2, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[139, 0, 0, 0, 0, 2, 3, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[140, 0, 0, 0, 0, 3, 3, 3, 2, 2, 2, 2] 
+ 0.0                            #  B[141, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 0, 0] 
+
+# End of potential

examples/mliap/log.03Mar24.mliap.ace.compute.g++.1

@@ -0,0 +1,83 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (12 12 12)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  161 atoms
+  read_data CPU = 0.010 seconds
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom         pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.7
+  ghost atom cutoff = 7.7
+  binsize = 3.85, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute mliap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 128.7 | 128.7 | 128.7 Mbytes
+    PotEng          Pxy        c_ace[1][1]    c_ace[1][2]  
+ 0              0              110            633.5226     
+Loop time of 1.931e-06 on 1 procs for 0 steps with 161 atoms
+
+155.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.931e-06  |            |       |100.00
+
+Nlocal:            161 ave         161 max         161 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1754 ave        1754 max        1754 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          14230 ave       14230 max       14230 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:        28460 ave       28460 max       28460 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 28460
+Ave neighs/atom = 176.77019
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute   ace
+unfix       ace
+Total wall time: 0:00:00

examples/mliap/log.03Mar24.mliap.ace.compute.g++.4

@@ -0,0 +1,83 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+#info all out log
+units  metal
+atom_style  atomic
+boundary    p p p
+atom_modify    map hash
+read_data  ace_compute_struct.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (12 12 12)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  161 atoms
+  read_data CPU = 0.002 seconds
+mass  1 1.00
+mass  2 14.00
+mass  3 15.999
+
+pair_style     zero 5.7
+pair_coeff     * *
+
+
+compute     ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
+fix         ace all ave/time 1 1 1 c_ace[*] file desc_out.dat  mode vector
+
+thermo 1
+thermo_style    custom         pe            pxy     c_ace[1][1] c_ace[1][2]
+thermo_modify   norm no
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 7.7
+  ghost atom cutoff = 7.7
+  binsize = 3.85, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 1 1 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+  (2) compute mliap, occasional
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 111 | 111.3 | 111.6 Mbytes
+    PotEng          Pxy        c_ace[1][1]    c_ace[1][2]  
+ 0              0              110            633.5226     
+Loop time of 5.06375e-06 on 4 procs for 0 steps with 161 atoms
+
+64.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 5.064e-06  |            |       |100.00
+
+Nlocal:          40.25 ave          44 max          35 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Nghost:         1134.5 ave        1159 max        1117 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Neighs:         3557.5 ave        4115 max        3189 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+FullNghs:         7115 ave        7755 max        6158 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+
+Total # of neighbors = 28460
+Ave neighs/atom = 176.77019
+Neighbor list builds = 0
+Dangerous builds = 0
+
+uncompute   ace
+unfix       ace
+Total wall time: 0:00:00

examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.1

@@ -0,0 +1,132 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.684
+  ghost atom cutoff = 10.684
+  binsize = 5.3419999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3040 | 3040 | 3040 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.799771     -10.799771     -10.761296     -124096.28      124096.28    
+        10   297.05593     -10.799394     -10.799394     -10.761296     -124021.81      124021.81    
+        20   293.90126     -10.798989     -10.798989     -10.761296     -123931.98      123931.98    
+        30   290.75573     -10.798586     -10.798586     -10.761296     -123830.65      123830.65    
+        40   287.87299     -10.798216     -10.798216     -10.761296     -123723.2       123723.2     
+        50   285.52822     -10.797915     -10.797915     -10.761296     -123616.33      123616.33    
+        60   283.89424     -10.806252     -10.806252     -10.769843     -123186.35      123186.35    
+        70   283.0133      -10.814468     -10.814468     -10.778171     -122622.74      122622.74    
+        80   283.82159     -10.850734     -10.850734     -10.814333     -121100.05      121100.05    
+        90   285.70388     -10.87694      -10.87694      -10.840299     -119481.05      119481.05    
+       100   289.39        -10.889368     -10.889368     -10.852253     -118417.49      118417.49    
+Loop time of 5.22636 on 1 procs for 100 steps with 128 atoms
+
+Performance: 0.827 ns/day, 29.035 hours/ns, 19.134 timesteps/s, 2.449 katom-step/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2238     | 5.2238     | 5.2238     |   0.0 | 99.95
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00091245 | 0.00091245 | 0.00091245 |   0.0 |  0.02
+Output  | 0.0010643  | 0.0010643  | 0.0010643  |   0.0 |  0.02
+Modify  | 0.00019072 | 0.00019072 | 0.00019072 |   0.0 |  0.00
+Other   |            | 0.0003712  |            |       |  0.01
+
+Nlocal:            128 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2203 ave        2203 max        2203 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:        36096 ave       36096 max       36096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:06

examples/mliap/log.03Mar24.mliap.pytorch.ace.NN.g++.4

@@ -0,0 +1,132 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear ACE potential
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+
+# Uncomment dumps commands for visualization
+#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
+#dump_modify     0 element Ta
+
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.684
+  ghost atom cutoff = 10.684
+  binsize = 5.3419999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3029 | 3029 | 3029 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.799771     -10.799771     -10.761296     -124096.28      124096.28    
+        10   297.05593     -10.799394     -10.799394     -10.761296     -124021.81      124021.81    
+        20   293.90126     -10.798989     -10.798989     -10.761296     -123931.98      123931.98    
+        30   290.75573     -10.798586     -10.798586     -10.761296     -123830.65      123830.65    
+        40   287.87299     -10.798216     -10.798216     -10.761296     -123723.2       123723.2     
+        50   285.52822     -10.797915     -10.797915     -10.761296     -123616.33      123616.33    
+        60   283.89424     -10.806252     -10.806252     -10.769843     -123186.35      123186.35    
+        70   283.0133      -10.814468     -10.814468     -10.778171     -122622.74      122622.74    
+        80   283.82159     -10.850734     -10.850734     -10.814333     -121100.05      121100.05    
+        90   285.70388     -10.87694      -10.87694      -10.840299     -119481.05      119481.05    
+       100   289.39        -10.889368     -10.889368     -10.852253     -118417.49      118417.49    
+Loop time of 1.42477 on 4 procs for 100 steps with 128 atoms
+
+Performance: 3.032 ns/day, 7.915 hours/ns, 70.187 timesteps/s, 8.984 katom-step/s
+97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3575     | 1.3845     | 1.4057     |   1.7 | 97.17
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.016517   | 0.03758    | 0.064384   |  10.0 |  2.64
+Output  | 0.0016464  | 0.0016915  | 0.0017802  |   0.1 |  0.12
+Modify  | 0.00010363 | 0.00011648 | 0.00012936 |   0.0 |  0.01
+Other   |            | 0.0008911  |            |       |  0.06
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           1499 ave        1499 max        1499 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:         9024 ave        9024 max        9024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:03

examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.1

@@ -0,0 +1,126 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.62
+  ghost atom cutoff = 10.62
+  binsize = 5.3099999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 69.54 | 69.54 | 69.54 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.649822     -10.649822     -10.611347     -149369.7       149369.7     
+        10   301.54363     -10.65002      -10.65002      -10.611347     -149189.04      149189.04    
+        20   310.2497      -10.651137     -10.651137     -10.611347     -148663.85      148663.85    
+        30   325.56462     -10.653101     -10.653101     -10.611347     -147792.6       147792.6     
+        40   346.54011     -10.655791     -10.655791     -10.611347     -146568.54      146568.54    
+        50   371.896       -10.659043     -10.659043     -10.611348     -144972.13      144972.13    
+        60   400.11547     -10.662663     -10.662663     -10.611348     -143011.4       143011.4     
+        70   429.4367      -10.666423     -10.666423     -10.611348     -140773.79      140773.79    
+        80   457.62121     -10.685721     -10.685721     -10.627031     -137496.07      137496.07    
+        90   481.87191     -10.697719     -10.697719     -10.635919     -133888.57      133888.57    
+       100   500.38073     -10.708101     -10.708101     -10.643927     -130768.99      130768.99    
+Loop time of 94.0137 on 1 procs for 100 steps with 128 atoms
+
+Performance: 0.046 ns/day, 522.299 hours/ns, 1.064 timesteps/s, 136.150 atom-step/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 94.01      | 94.01      | 94.01      |   0.0 |100.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0011604  | 0.0011604  | 0.0011604  |   0.0 |  0.00
+Output  | 0.0011648  | 0.0011648  | 0.0011648  |   0.0 |  0.00
+Modify  | 0.00031951 | 0.00031951 | 0.00031951 |   0.0 |  0.00
+Other   |            | 0.0007277  |            |       |  0.00
+
+Nlocal:            128 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2203 ave        2203 max        2203 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:        36096 ave       36096 max       36096 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:01:36

examples/mliap/log.03Mar24.mliap.pytorch.ace.g++.4

@@ -0,0 +1,126 @@
+LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.316 3.316 3.316
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+pair_style mliap model mliappy Ta_ACE.mliap.pytorch.model.pt descriptor ace linear_ACE_ccs.yace
+Loading python model complete.
+pair_coeff * * Ta
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.62
+  ghost atom cutoff = 10.62
+  binsize = 5.3099999, bins = 3 3 3
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 58.24 | 58.24 | 58.24 Mbytes
+   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
+         0   300           -10.649822     -10.649822     -10.611347     -149369.7       149369.7     
+        10   301.54363     -10.65002      -10.65002      -10.611347     -149189.04      149189.04    
+        20   310.2497      -10.651137     -10.651137     -10.611347     -148663.85      148663.85    
+        30   325.56462     -10.653101     -10.653101     -10.611347     -147792.6       147792.6     
+        40   346.54011     -10.655791     -10.655791     -10.611347     -146568.54      146568.54    
+        50   371.896       -10.659043     -10.659043     -10.611348     -144972.13      144972.13    
+        60   400.11547     -10.662663     -10.662663     -10.611348     -143011.4       143011.4     
+        70   429.4367      -10.666423     -10.666423     -10.611348     -140773.79      140773.79    
+        80   457.62121     -10.685721     -10.685721     -10.627031     -137496.07      137496.07    
+        90   481.87191     -10.697719     -10.697719     -10.635919     -133888.57      133888.57    
+       100   500.38073     -10.708101     -10.708101     -10.643927     -130768.99      130768.99    
+Loop time of 24.6242 on 4 procs for 100 steps with 128 atoms
+
+Performance: 0.175 ns/day, 136.801 hours/ns, 4.061 timesteps/s, 519.813 atom-step/s
+98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 23.421     | 24.105     | 24.588     |   8.7 | 97.89
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.032393   | 0.51582    | 1.1996     |  59.7 |  2.09
+Output  | 0.0020103  | 0.0020589  | 0.0021633  |   0.1 |  0.01
+Modify  | 0.00021557 | 0.00023585 | 0.00025912 |   0.0 |  0.00
+Other   |            | 0.001166   |            |       |  0.00
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:           1499 ave        1499 max        1499 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:         9024 ave        9024 max        9024 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36096
+Ave neighs/atom = 282
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:26

examples/mliap/mliap_pytorch_ACE.py

@@ -0,0 +1,97 @@
+# Demonstrate how to load a model from the python side.
+# This is essentially the same as in.mliap.pytorch.MOF
+# except that python is the driving program, and lammps
+# is in library mode.
+before_loading =\
+"""# Demonstrate MLIAP/PyTorch interface to torch model
+
+# Initialize simulation
+
+variable        nsteps index 100
+variable        nrep equal 4
+variable        a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# define potential with LATER mliappy
+
+
+pair_style  mliap model mliappy LATER descriptor ace ccs_single_element.yace
+pair_coeff * * Ta
+
+"""
+after_loading =\
+"""
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify   norm yes
+
+# Set up NVE run
+dump            1 all cfg 10 ats.*.cfg mass type xs ys zs
+dump_modify     1 element Ta
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes 
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+"""
+import lammps
+
+lmp = lammps.lammps(cmdargs=['-echo','both'])
+
+# Before defining the pair style, one must do the following:
+import lammps.mliap
+lammps.mliap.activate_mliappy(lmp)
+# Otherwise, when running lammps in library mode,
+# you will get an error:
+# "ERROR: Loading MLIAPPY coupling module failure."
+
+# Setup the simulation and declare an empty model
+# by specifying model filename as "LATER"
+lmp.commands_string(before_loading)
+
+# Define the model however you like. In this example
+# we load it from disk:
+import os
+import torch
+torch_model = 'ACE_NN_Pytorch.pt'
+if not os.path.exists(torch_model):
+    raise FileNotFoundError(f"Generate {torch_model} first")
+model = torch.load(torch_model)
+
+# Connect the PyTorch model to the mliap pair style.
+lammps.mliap.load_model(model)
+
+# run the simulation with the mliap pair style
+lmp.commands_string(after_loading)
+lmp.close()
+lmp.finalize()

examples/triclinic/README

@@ -0,0 +1,110 @@
+* Various input scripts for systems with general triclinic boxes
+  versus orthogonal boxes
+
+in.bcc.primitive = 1 atom for bcc lattice with primitive unit cell
+in.fcc.primitive = 1 atom for fcc lattice with primitive unit cell
+in.hex.primitive = 1 atom for 2d hex lattice with primitive unit cell
+in.sq2.primitive = 1 atom for 2d sq2 lattice with primitive unit cell
+
+in.bcc.orthog = 2 atoms for bcc lattice with orthogonal unit cell
+in.fcc.orthog = 4 atoms for fcc lattice with orthogonal unit cell
+in.hex.orthog = 2 atoms for 2d hex ;attice with orthogonal unit cell
+in.sq2.orthog = 2 atoms for 2d sq2 lattice with orthogonal unit cell
+
+energy and pressure should be same for primitive and orthogonal unit cells
+
+in.data.general = read a data file in general triclinic format
+
+* Run all the scripts on 1 proc
+
+lmp_mpi < in.bcc.primitive
+mv log.lammps log.compare.bcc.primitive.g++.1
+mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.1
+mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.1
+
+lmp_mpi < in.fcc.primitive
+mv log.lammps log.compare.fcc.primitive.g++.1
+mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.1
+mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.1
+
+lmp_mpi < in.hex.primitive
+mv log.lammps log.compare.hex.primitive.g++.1
+mv tmp.data.hex.primitive data.compare.hex.primitive.g++.1
+mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.1
+
+lmp_mpi < in.sq2.primitive
+mv log.lammps log.compare.sq2.primitive.g++.1
+mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.1
+mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.1
+
+lmp_mpi < in.bcc.orthog
+mv log.lammps log.compare.bcc.orthog.g++.1
+mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.1
+mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.1
+
+lmp_mpi < in.fcc.orthog
+mv log.lammps log.compare.fcc.orthog.g++.1
+mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.1
+mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.1
+
+lmp_mpi < in.hex.orthog
+mv log.lammps log.compare.hex.orthog.g++.1
+mv tmp.data.hex.orthog data.compare.hex.orthog.g++.1
+mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.1
+
+lmp_mpi < in.sq2.orthog
+mv log.lammps log.compare.sq2.orthog.g++.1
+mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.1
+mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.1
+
+lmp_mpi < in.data.general
+mv log.lammps log.compare.data.general.g++.1
+mv tmp.data.general data.compare.general.g++.1
+mv tmp.dump.general dump.compare.general.g++.1
+
+* Run all the scripts on 4 procs
+
+mpirun -np 4 lmp_mpi < in.bcc.primitive
+mv log.lammps log.compare.bcc.primitive.g++.4
+mv tmp.data.bcc.primitive data.compare.bcc.primitive.g++.4
+mv tmp.dump.bcc.primitive dump.compare.bcc.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.fcc.primitive
+mv log.lammps log.compare.fcc.primitive.g++.4
+mv tmp.data.fcc.primitive data.compare.fcc.primitive.g++.4
+mv tmp.dump.fcc.primitive dump.compare.fcc.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.hex.primitive
+mv log.lammps log.compare.hex.primitive.g++.4
+mv tmp.data.hex.primitive data.compare.hex.primitive.g++.4
+mv tmp.dump.hex.primitive dump.compare.hex.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.sq2.primitive
+mv log.lammps log.compare.sq2.primitive.g++.4
+mv tmp.data.sq2.primitive data.compare.sq2.primitive.g++.4
+mv tmp.dump.sq2.primitive dump.compare.sq2.primitive.g++.4
+
+mpirun -np 4 lmp_mpi < in.bcc.orthog
+mv log.lammps log.compare.bcc.orthog.g++.4
+mv tmp.data.bcc.orthog data.compare.bcc.orthog.g++.4
+mv tmp.dump.bcc.orthog dump.compare.bcc.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.fcc.orthog
+mv log.lammps log.compare.fcc.orthog.g++.4
+mv tmp.data.fcc.orthog data.compare.fcc.orthog.g++.4
+mv tmp.dump.fcc.orthog dump.compare.fcc.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.hex.orthog
+mv log.lammps log.compare.hex.orthog.g++.4
+mv tmp.data.hex.orthog data.compare.hex.orthog.g++.4
+mv tmp.dump.hex.orthog dump.compare.hex.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.sq2.orthog
+mv log.lammps log.compare.sq2.orthog.g++.4
+mv tmp.data.sq2.orthog data.compare.sq2.orthog.g++.4
+mv tmp.dump.sq2.orthog dump.compare.sq2.orthog.g++.4
+
+mpirun -np 4 lmp_mpi < in.data.general
+mv log.lammps log.compare.data.general.g++.4
+mv tmp.data.general data.compare.general.g++.4
+mv tmp.dump.general dump.compare.general.g++.4

examples/triclinic/data.8Apr24.bcc.orthog.g++.1

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.2599210498948732 xlo xhi
+0 1.2599210498948732 ylo yhi
+0 1.2599210498948732 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.bcc.orthog.g++.4

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.2599210498948732 xlo xhi
+0 1.2599210498948732 ylo yhi
+0 1.2599210498948732 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.6299605249474366 0.6299605249474366 0.6299605249474366 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.bcc.primitive.g++.1

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
+0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
+0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.bcc.primitive.g++.4

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+-0.6299605249474365 0.6299605249474365 0.6299605249474364 avec
+0.6299605249474367 -0.6299605249474365 0.6299605249474365 bvec
+0.6299605249474363 0.6299605249474365 -0.6299605249474363 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.fcc.orthog.g++.1

@@ -0,0 +1,26 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+4 atoms
+1 atom types
+
+0 1.5377619196572583 xlo xhi
+0 1.5377619196572583 ylo yhi
+0 1.5377619196572583 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.7688809598286291 0.7688809598286291 0 0 0 0
+3 1 0.7688809598286291 0 0.7688809598286291 0 0 0
+4 1 0 0.7688809598286291 0.7688809598286291 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
+3 0 0 0
+4 0 0 0

examples/triclinic/data.8Apr24.fcc.orthog.g++.4

@@ -0,0 +1,26 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+4 atoms
+1 atom types
+
+0 1.5377619196572583 xlo xhi
+0 1.5377619196572583 ylo yhi
+0 1.5377619196572583 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0 0.7688809598286291 0.7688809598286291 0 0 0
+3 1 0.7688809598286291 0.7688809598286291 0 0 0 0
+4 1 0.7688809598286291 0 0.7688809598286291 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0
+3 0 0 0
+4 0 0 0

examples/triclinic/data.8Apr24.fcc.primitive.g++.1

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
+-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
+0.768880959828629 0 0.768880959828629 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.fcc.primitive.g++.4

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.7688809598286291 0.7688809598286293 -6.036070983262366e-17 avec
+-5.551115123125783e-17 0.7688809598286293 0.7688809598286293 bvec
+0.768880959828629 0 0.768880959828629 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.general.g++.1

@@ -0,0 +1,23 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0.9999999999999998 -1 0 avec
+0.9999999999999999 0.9999999999999999 0 bvec
+0.9999999999999999 0.9999999999999999 1 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
+2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.general.g++.4

@@ -0,0 +1,23 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0.9999999999999998 -1 0 avec
+0.9999999999999999 0.9999999999999999 0 bvec
+0.9999999999999999 0.9999999999999999 1 cvec
+0 0 0 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0.2 -1.3877787807814457e-17 0.1 0 0 0
+2 1 0.8 -1.1102230246251565e-16 0.3 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.hex.orthog.g++.1

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.074569931823542 xlo xhi
+0 1.8612097182041991 ylo yhi
+-0.537284965911771 0.537284965911771 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.537284965911771 0.9306048591020996 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.hex.orthog.g++.4

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.074569931823542 xlo xhi
+0 1.8612097182041991 ylo yhi
+-0.537284965911771 0.537284965911771 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.537284965911771 0.9306048591020996 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.hex.primitive.g++.1

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+1.0745699318262956 0 0 avec
+0.5372849659131478 0.9306048590997147 0 bvec
+0 0 1.0745699318262956 cvec
+0 0 -0.5372849659131478 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.hex.primitive.g++.4

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+1.0745699318262956 0 0 avec
+0.5372849659131478 0.9306048590997147 0 bvec
+0 0 1.0745699318262956 cvec
+0 0 -0.5372849659131478 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.sq2.orthog.g++.1

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.348399724926484 xlo xhi
+0 1.348399724926484 ylo yhi
+-0.674199862463242 0.674199862463242 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.674199862463242 0.674199862463242 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.sq2.orthog.g++.4

@@ -0,0 +1,22 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+2 atoms
+1 atom types
+
+0 1.348399724926484 xlo xhi
+0 1.348399724926484 ylo yhi
+-0.674199862463242 0.674199862463242 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.674199862463242 0.674199862463242 0 0 0 0
+
+Velocities
+
+1 0 0 0
+2 0 0 0

examples/triclinic/data.8Apr24.sq2.primitive.g++.1

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.6741998624632419 -0.674199862463242 0 avec
+0.6741998624632419 0.674199862463242 0 bvec
+0 0 1.348399724926484 cvec
+0 0 -0.674199862463242 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.8Apr24.sq2.primitive.g++.4

@@ -0,0 +1,21 @@
+LAMMPS data file via write_data, version 7 Feb 2024, timestep = 0, units = lj
+
+1 atoms
+1 atom types
+
+0.6741998624632419 -0.674199862463242 0 avec
+0.6741998624632419 0.674199862463242 0 bvec
+0 0 1.348399724926484 cvec
+0 0 -0.674199862463242 abc origin
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+
+Velocities
+
+1 0 0 0

examples/triclinic/data.general

@@ -0,0 +1,13 @@
+# simple general triclinic simulation box with 2 atoms
+
+2 atoms
+1 atom types
+1 -1 0 avec
+1 1 0  bvec
+1 1 1  cvec
+0 0 0  abc origin
+
+Atoms
+
+1 1 0.2 0.0 0.1
+2 1 0.8 0.0 0.3

examples/triclinic/dump.8Apr24.bcc.orthog.g++.1

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.629961 0.629961 0.629961

examples/triclinic/dump.8Apr24.bcc.orthog.g++.4

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+0.0000000000000000e+00 1.2599210498948732e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.629961 0.629961 0.629961

examples/triclinic/dump.8Apr24.bcc.primitive.g++.1

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
+6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
+6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.bcc.primitive.g++.4

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+-6.2996052494743648e-01 6.2996052494743648e-01 6.2996052494743637e-01 0.0000000000000000e+00
+6.2996052494743671e-01 -6.2996052494743648e-01 6.2996052494743648e-01 0.0000000000000000e+00
+6.2996052494743626e-01 6.2996052494743648e-01 -6.2996052494743626e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.fcc.orthog.g++.1

@@ -0,0 +1,13 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.768881 0.768881 0
+3 1 0.768881 0 0.768881
+4 1 0 0.768881 0.768881

examples/triclinic/dump.8Apr24.fcc.orthog.g++.4

@@ -0,0 +1,13 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+4
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+0.0000000000000000e+00 1.5377619196572583e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0 0.768881 0.768881
+3 1 0.768881 0.768881 0
+4 1 0.768881 0 0.768881

examples/triclinic/dump.8Apr24.fcc.primitive.g++.1

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
+-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
+7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.fcc.primitive.g++.4

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+7.6888095982862914e-01 7.6888095982862925e-01 -6.0360709832623663e-17 0.0000000000000000e+00
+-5.5511151231257827e-17 7.6888095982862925e-01 7.6888095982862925e-01 0.0000000000000000e+00
+7.6888095982862903e-01 0.0000000000000000e+00 7.6888095982862903e-01 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.general.g++.1

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS abc origin pp pp pp
+9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0.141421 0.141421 0.1
+2 1 0.565685 0.565685 0.3

examples/triclinic/dump.8Apr24.general.g++.4

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS abc origin pp pp pp
+9.9999999999999978e-01 -1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 0.0000000000000000e+00 0.0000000000000000e+00
+9.9999999999999989e-01 9.9999999999999989e-01 1.0000000000000000e+00 0.0000000000000000e+00
+ITEM: ATOMS id type x y z
+1 1 0.141421 0.141421 0.1
+2 1 0.565685 0.565685 0.3

examples/triclinic/dump.8Apr24.hex.orthog.g++.1

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.0745699318235420e+00
+0.0000000000000000e+00 1.8612097182041991e+00
+-5.3728496591177100e-01 5.3728496591177100e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.537285 0.930605 0

examples/triclinic/dump.8Apr24.hex.orthog.g++.4

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.0745699318235420e+00
+0.0000000000000000e+00 1.8612097182041991e+00
+-5.3728496591177100e-01 5.3728496591177100e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.537285 0.930605 0

examples/triclinic/dump.8Apr24.hex.primitive.g++.1

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.hex.primitive.g++.4

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+1.0745699318262956e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+5.3728496591314778e-01 9.3060485909971469e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.0745699318262956e+00 -5.3728496591314778e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0

examples/triclinic/dump.8Apr24.sq2.orthog.g++.1

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.3483997249264841e+00
+0.0000000000000000e+00 1.3483997249264841e+00
+-6.7419986246324204e-01 6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.6742 0.6742 0

examples/triclinic/dump.8Apr24.sq2.orthog.g++.4

@@ -0,0 +1,11 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+2
+ITEM: BOX BOUNDS pp pp pp
+0.0000000000000000e+00 1.3483997249264841e+00
+0.0000000000000000e+00 1.3483997249264841e+00
+-6.7419986246324204e-01 6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0
+2 1 0.6742 0.6742 0

examples/triclinic/dump.8Apr24.sq2.primitive.g++.1

@@ -0,0 +1,10 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+1
+ITEM: BOX BOUNDS abc origin pp pp pp
+6.7419986246324193e-01 -6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+6.7419986246324193e-01 6.7419986246324204e-01 0.0000000000000000e+00 0.0000000000000000e+00
+0.0000000000000000e+00 0.0000000000000000e+00 1.3483997249264841e+00 -6.7419986246324204e-01
+ITEM: ATOMS id type x y z
+1 1 0 0 0