diff --git a/doc/src/Eqs/pressure.jpg b/doc/src/Eqs/pressure.jpg index 0ed6747756..525d8a75ee 100644 Binary files a/doc/src/Eqs/pressure.jpg and b/doc/src/Eqs/pressure.jpg differ diff --git a/doc/src/Eqs/pressure.tex b/doc/src/Eqs/pressure.tex index 7a9a4e297b..346b64715a 100644 --- a/doc/src/Eqs/pressure.tex +++ b/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} \ No newline at end of file diff --git a/doc/src/Eqs/pressure_tensor.jpg b/doc/src/Eqs/pressure_tensor.jpg index b5abf0ce4a..665037f365 100644 Binary files a/doc/src/Eqs/pressure_tensor.jpg and b/doc/src/Eqs/pressure_tensor.jpg differ diff --git a/doc/src/Eqs/pressure_tensor.tex b/doc/src/Eqs/pressure_tensor.tex index 1d5fcdfa4a..5fdb723979 100644 --- a/doc/src/Eqs/pressure_tensor.tex +++ b/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} diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 28575624ca..3323d184e8 100644 --- a/doc/src/Section_commands.txt +++ b/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, diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt index cad3c5e65e..9e8c2a3b46 100644 --- a/doc/src/compute_pressure.txt +++ b/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 diff --git a/doc/src/pair_tersoff_mod.txt b/doc/src/pair_tersoff_mod.txt index f74f322b1e..5e1c4131df 100644 --- a/doc/src/pair_tersoff_mod.txt +++ b/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 diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt index 7bd5a06aa8..902e6012f8 100644 --- a/doc/src/pair_vashishta.txt +++ b/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 diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp index 888f73455a..57f0a9cd4c 100644 --- a/src/USER-MISC/pair_agni.cpp +++ b/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