compute pressure doc change

doc/src/Eqs/pressure.tex

@@ -3,7 +3,7 @@
 \begin{document}
 
 $$
-   P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N} r_i \bullet f_i}{dV}
+   P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV}
 $$
 
 \end{document}

doc/src/Eqs/pressure_tensor.tex

@@ -4,7 +4,7 @@
 
 $$
    P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} + 
-   \frac{\sum_{k}^{N} r_{k_I} f_{k_J}}{V}
+   \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V}
 $$
 
 \end{document}

doc/src/Section_commands.txt

@@ -981,11 +981,12 @@ KOKKOS, o = USER-OMP, t = OPT.
 "table (gko)"_pair_table.html,
 "tersoff (gkio)"_pair_tersoff.html,
 "tersoff/mod (gko)"_pair_tersoff_mod.html,
+"tersoff/mod/c (o)"_pair_tersoff_mod.html,
 "tersoff/zbl (gko)"_pair_tersoff_zbl.html,
 "tip4p/cut (o)"_pair_coul.html,
 "tip4p/long (o)"_pair_coul.html,
 "tri/lj"_pair_tri_lj.html,
-"vashishta (o)"_pair_vashishta.html,
+"vashishta (ko)"_pair_vashishta.html,
 "vashishta/table (o)"_pair_vashishta.html,
 "yukawa (go)"_pair_yukawa.html,
 "yukawa/colloid (go)"_pair_yukawa_colloid.html,

doc/src/compute_pressure.txt

@@ -37,20 +37,18 @@ The pressure is computed by the formula
 
 where N is the number of atoms in the system (see discussion of DOF
 below), Kb is the Boltzmann constant, T is the temperature, d is the
-dimensionality of the system (2 or 3 for 2d/3d), V is the system
-volume (or area in 2d).
-The second term is the virial, -dU/dV, computed within LAMMPS for all
-pairwise as well as 2-body, 3-body, 4-body, many-body, and
-long-range interactions, where r_i and f_i are the position and
-force vector of atom i, and the big black dot indicates dot product.
-When periodic boundary conditions are used, the summation includes
-contributions from periodic images of the atoms in the central box,
-which involves computing partial forces on local and ghost atoms.
-A detailed description of how partial forces for 2-body and manybody
-potentials are computed is provided in "(Thompson)"_#Thompson.
-"Fixes"_fix.html that impose constraints
-(e.g. the "fix shake"_fix_shake.html command) also contribute to the
-virial term.
+dimensionality of the system (2 or 3 for 2d/3d), and V is the system
+volume (or area in 2d).  The second term is the virial, equal to
+-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
+manybody, and long-range interactions, where r_i and f_i are the
+position and force vector of atom i, and the black dot indicates a dot
+product.  When periodic boundary conditions are used, N' necessarily
+includes periodic image (ghost) atoms outside the central box, and the
+position and force vectors of ghost atoms are thus included in the
+summation.  When periodic boundary conditions are not used, N' = N =
+the number of atoms in the system.  "Fixes"_fix.html that impose
+constraints (e.g. the "fix shake"_fix_shake.html command) also
+contribute to the virial term.
 
 A symmetric pressure tensor, stored as a 6-element vector, is also
 calculated by this compute.  The 6 components of the vector are
@@ -70,8 +68,9 @@ compute temperature or ke and/or the virial.  The {virial} keyword
 means include all terms except the kinetic energy {ke}.
 
 Details of how LAMMPS computes the virial efficiently for the entire
-system, including the effects of periodic boundary conditions is
-discussed in "(Thompson)"_#Thompson.
+system, including for manybody potentials and accounting for the
+effects of periodic boundary conditions are discussed in
+"(Thompson)"_#Thompson.
 
 The temperature and kinetic energy tensor is not calculated by this
 compute, but rather by the temperature compute specified with the

doc/src/pair_tersoff_mod.txt

@@ -45,7 +45,6 @@ formulation of the V_ij term, where it contains an additional c0 term.
 
 :c,image(Eqs/pair_tersoff_mod_c.jpg)
 
-
 The modified cutoff function f_C proposed by "(Murty)"_#Murty and
 having a continuous second-order differential is employed. The
 angular-dependent term g(theta) was modified to increase the

doc/src/pair_vashishta.txt

@@ -8,6 +8,7 @@
 
 pair_style vashishta command :h3
 pair_style vashishta/omp command :h3
+pair_style vashishta/kk command :h3
 pair_style vashishta/table command :h3
 pair_style vashishta/table/omp command :h3
 

src/USER-MISC/pair_agni.cpp

@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Axel Kohlmeyer (Temple U)
+   Contributing authors: Axel Kohlmeyer (Temple U), Venkatesh Botu
 ------------------------------------------------------------------------- */
 
 #include <math.h>