Loading doc/src/Commands_compute.rst +1 −1 Original line number Diff line number Diff line Loading @@ -42,7 +42,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`com <compute_com>` * :doc:`com/chunk <compute_com_chunk>` * :doc:`contact/atom <compute_contact_atom>` * :doc:`coord/atom <compute_coord_atom>` * :doc:`coord/atom (k) <compute_coord_atom>` * :doc:`damage/atom <compute_damage_atom>` * :doc:`dihedral <compute_dihedral>` * :doc:`dihedral/local <compute_dihedral_local>` Loading doc/src/compute_coord_atom.rst +27 −0 Original line number Diff line number Diff line Loading @@ -3,6 +3,9 @@ compute coord/atom command ========================== compute coord/atom/kk command =================================== Syntax """""" Loading Loading @@ -109,6 +112,30 @@ too frequently. :doc:`special_bonds <special_bonds>` command that includes all pairs in the neighbor list. ---------- Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` doc page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the :doc:`suffix <suffix>` command in your input script. See the :doc:`Speed packages <Speed_packages>` doc page for more instructions on how to use the accelerated styles effectively. ---------- **Output info:** For *cstyle* cutoff, this compute can calculate a per-atom vector or Loading Loading
doc/src/Commands_compute.rst +1 −1 Original line number Diff line number Diff line Loading @@ -42,7 +42,7 @@ KOKKOS, o = USER-OMP, t = OPT. * :doc:`com <compute_com>` * :doc:`com/chunk <compute_com_chunk>` * :doc:`contact/atom <compute_contact_atom>` * :doc:`coord/atom <compute_coord_atom>` * :doc:`coord/atom (k) <compute_coord_atom>` * :doc:`damage/atom <compute_damage_atom>` * :doc:`dihedral <compute_dihedral>` * :doc:`dihedral/local <compute_dihedral_local>` Loading
doc/src/compute_coord_atom.rst +27 −0 Original line number Diff line number Diff line Loading @@ -3,6 +3,9 @@ compute coord/atom command ========================== compute coord/atom/kk command =================================== Syntax """""" Loading Loading @@ -109,6 +112,30 @@ too frequently. :doc:`special_bonds <special_bonds>` command that includes all pairs in the neighbor list. ---------- Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc page. The accelerated styles take the same arguments and should produce the same results, except for round-off and precision issues. These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, USER-OMP and OPT packages, respectively. They are only enabled if LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` doc page for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the :doc:`suffix <suffix>` command in your input script. See the :doc:`Speed packages <Speed_packages>` doc page for more instructions on how to use the accelerated styles effectively. ---------- **Output info:** For *cstyle* cutoff, this compute can calculate a per-atom vector or Loading
