add communication section

doc/src/Developer_parallel.rst

@@ -13,13 +13,14 @@ Partitioning
 ^^^^^^^^^^^^
 
 The underlying spatial decomposition strategy used by LAMMPS for
-distributed-memory parallelism is set with the :doc:`comm_style command <comm_style>`
-and can be either "brick" (a regular grid) or "tiled".
+distributed-memory parallelism is set with the :doc:`comm_style command
+<comm_style>` and can be either "brick" (a regular grid) or "tiled".
 
 .. _domain-decomposition:
 .. figure:: img/domain-decomp.png
+   :align: center
 
-   LAMMPS domain decomposition
+   domain decomposition
 
    This figure shows the different kinds of domain decomposition used
    for MPI parallelization: "brick" on the left with an orthogonal
@@ -97,6 +98,120 @@ And using the recursive bisectioning leads to further improved decomposition (ri
 Communication
 ^^^^^^^^^^^^^
 
+Following the partitioning scheme the data of the system is distributed
+and each MPI process stores information (positions, velocities, etc.)
+for the subset of atoms within its sub-domain, called "owned" atoms.  It
+also stores copies of some of that information for "ghost" atoms within
+the communication cutoff distance of its sub-domain, which are owned by
+nearby MPI processes. This enables calculating all short-range
+interactions which involve atoms the MPI process "owns" in parallel.
+The dashed-line boxes in the :ref:`domain-decomposition` figure
+illustrate the extended ghost-atom sub-domain for one processor.
+
+This approach is also used to implement periodic boundary conditions:
+atoms that lie within the cutoff distance across a periodic boundary are
+also stored as ghost atoms and taken from the periodic replication of
+the sub-domain, which may be the same sub-domain, e.g. if running in
+serial.  As a consequence of this, force computation in LAMMPS is not
+subject to minimum image conventions and thus cutoffs may be larger than
+half the simulation domain.
+
+.. _ghost-atom-comm:
+.. figure:: img/ghost-comm.png
+   :align: center
+
+   ghost atom communication
+
+   This figure shows the ghost atom communication patterns between
+   sub-domains for "brick" (left) and "tiled" communication styles for
+   2d simulations.  The numbers indicate MPI process ranks.  Here the
+   sub-domains are drawn spatially separated for clarity.  The
+   dashed-line box is the extended sub-domain of processor 0 which
+   includes its ghost atoms.  The red- and blue-shaded boxes are the
+   regions of communicated ghost atoms.
+
+The diagrams of the `ghost-atom-comm` figure illustrate how ghost atom
+communication is performed in two stages for a 2d simulation (three in
+3d) for both a regular and irregular partitioning of the simulation box.
+For the regular case (left) atoms are exchanged first in the
+*x*-direction, then in *y*, with four neighbors in the grid of processor
+sub-domains.
+
+In the *x* stage, processor ranks 1 and 2 send owned atoms in their
+red-shaded regions to rank 0 (and vice versa).  Then in the *y* stage,
+ranks 3 and 4 send atoms in their blue-shaded regions to rank 0, which
+includes ghost atoms they received in the *x* stage.  Rank 0 thus
+acquires all its ghost atoms; atoms in the solid blue corner regions
+are communicated twice before rank 0 receives them.
+
+For the irregular case (right) the two stages are similar, but a
+processor can have more than one neighbor in each direction.  In the
+*x* stage, MPI ranks 1,2,3 send owned atoms in their red-shaded regions to
+rank 0 (and vice versa).  These include only atoms between the lower
+and upper *y*-boundary of rank 0's sub-domain.  In the *y* stage, ranks
+4,5,6 send atoms in their blue-shaded regions to rank 0.  This may
+include ghost atoms they received in the *x* stage, but only if they
+are needed by rank 0 to fill its extended ghost atom regions in the
++/-*y* directions (blue rectangles).  Thus in this case, ranks 5 and
+6 do not include ghost atoms they received from each other (in the *x*
+stage) in the atoms they send to rank 0.  The key point is that while
+the pattern of communication is more complex in the irregular
+partitioning case, it can still proceed in two stages (three in 3d)
+via atom exchanges with only neighboring processors.
+
+When attributes of owned atoms are sent to neighboring processors to
+become attributes of their ghost atoms, LAMMPS calls this a "forward"
+communication.  On timesteps when atoms migrate to new owning processors
+and neighbor lists are rebuilt, each processor creates a list of its
+owned atoms which are ghost atoms in each of its neighbor processors.
+These lists are used to pack per-atom coordinates (for example) into
+message buffers in subsequent steps until the next reneighboring.
+
+A "reverse" communication is when computed ghost atom attributes are
+sent back to the processor who owns the atom.  This is used (for
+example) to sum partial forces on ghost atoms to the complete force on
+owned atoms.  The order of the two stages described in the
+:ref:`ghost-atom-comm` figure is inverted and the same lists of atoms
+are used to pack and unpack message buffers with per-atom forces.  When
+a received buffer is unpacked, the ghost forces are summed to owned atom
+forces.  As in forward communication, forces on atoms in the four blue
+corners of the diagrams are sent, received, and summed twice (once at
+each stage) before owning processors have the full force.
+
+These two operations are used many places within LAMMPS aside from
+exchange of coordinates and forces, for example by manybody potentials
+to share intermediate per-atom values, or by rigid-body integrators to
+enable each atom in a body to access body properties.  Here are
+additional details about how these communication operations are
+performed in LAMMPS:
+
+- When exchanging data with different processors, forward and reverse
+  communication is done using ``MPI_Send()`` and ``MPI_IRecv()`` calls.
+  If a processor is "exchanging" atoms with itself, only the pack and
+  unpack operations are performed, e.g. to create ghost atoms across
+  periodic boundaries when running on a single processor.
+
+- For forward communication of owned atom coordinates, periodic box
+  lengths are added and subtracted when the receiving processor is
+  across a periodic boundary from the sender.  There is then no need to
+  apply a minimum image convention when calculating distances between
+  atom pairs when building neighbor lists or computing forces.
+
+- The cutoff distance for exchanging ghost atoms is typically equal to
+  the neighbor cutoff.  But it can also chosen to be longer if needed,
+  e.g. half the diameter of a rigid body composed of multiple atoms or
+  over 3x the length of a stretched bond for dihedral interactions.  It
+  can also exceed the periodic box size.  For the regular communication
+  pattern (left), if the cutoff distance extends beyond a neighbor
+  processor's sub-domain, then multiple exchanges are performed in the
+  same direction.  Each exchange is with the same neighbor processor,
+  but buffers are packed/unpacked using a different list of atoms. For
+  forward communication, in the first exchange a processor sends only
+  owned atoms.  In subsequent exchanges, it sends ghost atoms received
+  in previous exchanges.  For the irregular pattern (right) overlaps of
+  a processor's extended ghost-atom sub-domain with all other processors
+  in each dimension are detected.
+
 Neighbor lists
 ^^^^^^^^^^^^^^