diff --git a/doc/src/pair_gw.txt b/doc/src/pair_gw.txt index fcf63b1bc4e0da31deef339a15da096b245bd4f1..8f1251cf1f3a96aa50e8f9339a69f20b893336bb 100644 --- a/doc/src/pair_gw.txt +++ b/doc/src/pair_gw.txt @@ -95,9 +95,9 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] -This pair style is part of the USER-MISC package. It is only enabled -if LAMMPS was built with that package. See -the "Making LAMMPS"_Section_start.html#start_3 section for more info. +This pair style is part of the MANYBODY package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. This pair style requires the "newton"_newton.html setting to be "on" for pair interactions. @@ -117,4 +117,5 @@ appropriate units if your simulation doesn't use "metal" units. :line :link(Gao) -[(Gao)] Gao and Weber, Nuclear Instruments and Methods in Physics Research B 191 (2012) 504. +[(Gao)] Gao and Weber, Nuclear Instruments and Methods in Physics +Research B 191 (2012) 504. diff --git a/doc/src/pair_reaxc.txt b/doc/src/pair_reaxc.txt index b9dc6e0ed861dccef018578664c70ba510927222..39759b3111825077e3ee0e4dffe54b2eeecd4915 100644 --- a/doc/src/pair_reaxc.txt +++ b/doc/src/pair_reaxc.txt @@ -47,13 +47,14 @@ the "(Aktulga)"_#Aktulga paper. The {reax/c} style was initially implemented as a stand-alone C code and is now integrated into LAMMPS as a package. -The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that is -derived from the {reax/c} style. The Kokkos version can run on GPUs and -can also use OpenMP multithreading. For more information about the Kokkos package, -see "Section 4"_Section_packages.html#kokkos and "Section 5.3.3"_accelerate_kokkos.html. -One important consideration when using the {reax/c/kk} style is the choice of either -half or full neighbor lists. This setting can be changed using the Kokkos "package"_package.html -command. +The {reax/c/kk} style is a Kokkos version of the ReaxFF potential that +is derived from the {reax/c} style. The Kokkos version can run on GPUs +and can also use OpenMP multithreading. For more information about the +Kokkos package, see "Section 4"_Section_packages.html#kokkos and +"Section 5.3.3"_accelerate_kokkos.html. One important consideration +when using the {reax/c/kk} style is the choice of either half or full +neighbor lists. This setting can be changed using the Kokkos +"package"_package.html command. The {reax/c} style differs from the "pair_style reax"_pair_reax.html command in the lo-level implementation details. The {reax} style is a @@ -80,9 +81,8 @@ parameterizations for different classes of materials. You can submit a contact request at the Materials Computation Center (MCC) website "https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc, describing the material(s) you are interested in modeling with ReaxFF. -They can tell -you what is currently available or what it would take to create a -suitable ReaxFF parameterization. +They can tell you what is currently available or what it would take to +create a suitable ReaxFF parameterization. The {cfile} setting can be specified as NULL, in which case default settings are used. A control file can be specified which defines @@ -120,28 +120,31 @@ assign to each atom will be used for computing the electrostatic interactions in the system. See the "fix qeq/reax"_fix_qeq_reax.html command for details. -Using the optional keyword {lgvdw} with the value {yes} turns on -the low-gradient correction of the ReaxFF/C for long-range -London Dispersion, as described in the "(Liu)"_#Liu_2011 paper. Force field +Using the optional keyword {lgvdw} with the value {yes} turns on the +low-gradient correction of the ReaxFF/C for long-range London +Dispersion, as described in the "(Liu)"_#Liu_2011 paper. Force field file {ffield.reax.lg} is designed for this correction, and is trained for several energetic materials (see "Liu"). When using lg-correction, recommended value for parameter {thb} is 0.01, which can be set in the control file. Note: Force field files are different for the original -or lg corrected pair styles, using wrong ffield file generates an error message. +or lg corrected pair styles, using wrong ffield file generates an +error message. Using the optional keyword {enobonds} with the value {yes}, the energy of atoms with no bonds (i.e. isolated atoms) is included in the total potential energy and the per-atom energy of that atom. If the value -{no} is specified then the energy of atoms with no bonds is set to zero. -The latter behavior is usual not desired, as it causes discontinuities -in the potential energy when the bonding of an atom drops to zero. +{no} is specified then the energy of atoms with no bonds is set to +zero. The latter behavior is usual not desired, as it causes +discontinuities in the potential energy when the bonding of an atom +drops to zero. Optional keywords {safezone} and {mincap} are used for allocating -reax/c arrays. Increasing these values can avoid memory problems, such -as segmentation faults and bondchk failed errors, that could occur under -certain conditions. These keywords aren't used by the Kokkos version, which -instead uses a more robust memory allocation scheme that checks if the sizes of -the arrays have been exceeded and automatically allocates more memory. +reax/c arrays. Increasing these values can avoid memory problems, +such as segmentation faults and bondchk failed errors, that could +occur under certain conditions. These keywords aren't used by the +Kokkos version, which instead uses a more robust memory allocation +scheme that checks if the sizes of the arrays have been exceeded and +automatically allocates more memory. The thermo variable {evdwl} stores the sum of all the ReaxFF potential energy contributions, with the exception of the Coulombic and charge @@ -153,7 +156,8 @@ This pair style tallies a breakdown of the total ReaxFF potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 14. The 14 values correspond to the following sub-categories (the variable -names in italics match those used in the original FORTRAN ReaxFF code): +names in italics match those used in the original FORTRAN ReaxFF +code): {eb} = bond energy {ea} = atom energy @@ -340,8 +344,8 @@ reax"_pair_reax.html [Default:] -The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, safezone = 1.2, -mincap = 50. +The keyword defaults are checkqeq = yes, enobonds = yes, lgvdw = no, +safezone = 1.2, mincap = 50. :line diff --git a/doc/src/pair_sw.txt b/doc/src/pair_sw.txt index 6ed8f00236e2e4a4f441401c39823586802818a3..4932fe55d335bb101db35e478f0681ffe416a69d 100644 --- a/doc/src/pair_sw.txt +++ b/doc/src/pair_sw.txt @@ -192,8 +192,8 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] This pair style is part of the MANYBODY package. It is only enabled -if LAMMPS was built with that package. See -the "Making LAMMPS"_Section_start.html#start_3 section for more info. +if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. This pair style requires the "newton"_newton.html setting to be "on" for pair interactions.