Loading doc/src/Section_commands.txt +16 −15 Original line number Diff line number Diff line Loading @@ -619,7 +619,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "pour"_fix_pour.html, "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, "property/atom"_fix_property_atom.html, "property/atom (k)"_fix_property_atom.html, "python/invoke"_fix_python_invoke.html, "python/move"_fix_python_move.html, "qeq/comb (o)"_fix_qeq_comb.html, Loading Loading @@ -669,7 +669,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "wall/harmonic"_fix_wall.html, "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, Loading @@ -684,14 +684,14 @@ package"_Section_start.html#start_3. "atc"_fix_atc.html, "ave/correlate/long"_fix_ave_correlate_long.html, "colvars"_fix_colvars.html, "dpd/energy"_fix_dpd_energy.html, "dpd/energy (k)"_fix_dpd_energy.html, "drude"_fix_drude.html, "drude/transform/direct"_fix_drude_transform.html, "drude/transform/reverse"_fix_drude_transform.html, "edpd/source"_fix_dpd_source.html, "eos/cv"_fix_eos_cv.html, "eos/table"_fix_eos_table.html, "eos/table/rx"_fix_eos_table_rx.html, "eos/table/rx (k)"_fix_eos_table_rx.html, "filter/corotate"_fix_filter_corotate.html, "flow/gauss"_fix_flow_gauss.html, "gle"_fix_gle.html, Loading Loading @@ -729,12 +729,12 @@ package"_Section_start.html#start_3. "qeq/reax (ko)"_fix_qeq_reax.html, "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, "reax/c/bonds"_fix_reax_bonds.html, "reax/c/species"_fix_reaxc_species.html, "reax/c/bonds (k)"_fix_reax_bonds.html, "reax/c/species (k)"_fix_reaxc_species.html, "rhok"_fix_rhok.html, "rx"_fix_rx.html, "rx (k)"_fix_rx.html, "saed/vtk"_fix_saed_vtk.html, "shardlow"_fix_shardlow.html, "shardlow (k)"_fix_shardlow.html, "smd"_fix_smd.html, "smd/adjust/dt"_fix_smd_adjust_dt.html, "smd/integrate/tlsph"_fix_smd_integrate_tlsph.html, Loading Loading @@ -907,7 +907,7 @@ KOKKOS, o = USER-OMP, t = OPT. "none"_pair_none.html, "zero"_pair_zero.html, "hybrid"_pair_hybrid.html, "hybrid/overlay"_pair_hybrid.html, "hybrid/overlay (k)"_pair_hybrid.html, "adp (o)"_pair_adp.html, "airebo (oi)"_pair_airebo.html, "airebo/morse (oi)"_pair_airebo.html, Loading Loading @@ -1026,7 +1026,7 @@ KOKKOS, o = USER-OMP, t = OPT. "vashishta/table (o)"_pair_vashishta.html, "yukawa (gok)"_pair_yukawa.html, "yukawa/colloid (go)"_pair_yukawa_colloid.html, "zbl (go)"_pair_zbl.html :tb(c=4,ea=c) "zbl (gok)"_pair_zbl.html :tb(c=4,ea=c) These are additional pair styles in USER packages, which can be used if "LAMMPS is built with the appropriate Loading @@ -1039,13 +1039,13 @@ package"_Section_start.html#start_3. "coul/diel (o)"_pair_coul_diel.html, "coul/long/soft (o)"_pair_lj_soft.html, "dpd/fdt"_pair_dpd_fdt.html, "dpd/fdt/energy"_pair_dpd_fdt.html, "dpd/fdt/energy (k)"_pair_dpd_fdt.html, "eam/cd (o)"_pair_eam.html, "edip (o)"_pair_edip.html, "edip/multi"_pair_edip.html, "edpd"_pair_meso.html, "eff/cut"_pair_eff.html, "exp6/rx"_pair_exp6_rx.html, "exp6/rx (k)"_pair_exp6_rx.html, "extep"_pair_extep.html, "gauss/cut"_pair_gauss.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, Loading @@ -1072,7 +1072,7 @@ package"_Section_start.html#start_3. "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, "multi/lucy/rx"_pair_multi_lucy_rx.html, "multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "oxdna/coaxstk"_pair_oxdna.html, "oxdna/excv"_pair_oxdna.html, "oxdna/hbond"_pair_oxdna.html, Loading @@ -1089,6 +1089,7 @@ package"_Section_start.html#start_3. "smd/triangulated/surface"_pair_smd_triangulated_surface.html, "smd/ulsph"_pair_smd_ulsph.html, "smtbq"_pair_smtbq.html, "snap (k)"_pair_sap.html, "sph/heatconduction"_pair_sph_heatconduction.html, "sph/idealgas"_pair_sph_idealgas.html, "sph/lj"_pair_sph_lj.html, Loading @@ -1096,7 +1097,7 @@ package"_Section_start.html#start_3. "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, "srp"_pair_srp.html, "table/rx"_pair_table_rx.html, "table/rx (k)"_pair_table_rx.html, "tdpd"_pair_meso.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, Loading Loading @@ -1251,7 +1252,7 @@ USER-OMP, t = OPT. "ewald/disp"_kspace_style.html, "msm (o)"_kspace_style.html, "msm/cg (o)"_kspace_style.html, "pppm (go)"_kspace_style.html, "pppm (gok)"_kspace_style.html, "pppm/cg (o)"_kspace_style.html, "pppm/disp (i)"_kspace_style.html, "pppm/disp/tip4p"_kspace_style.html, Loading doc/src/pair_snap.txt +24 −0 Original line number Diff line number Diff line Loading @@ -7,6 +7,7 @@ :line pair_style snap command :h3 pair_style snap/kk command :h3 [Syntax:] Loading Loading @@ -171,6 +172,29 @@ This pair style can only be used via the {pair} keyword of the :line 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 in "Section 5"_Section_accelerate.html of the manual. 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 "Making LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section 5"_Section_accelerate.html of the manual for more instructions on how to use the accelerated styles effectively. :line [Restrictions:] This style is part of the SNAP package. It is only enabled if Loading doc/src/pair_zbl.txt +1 −0 Original line number Diff line number Diff line Loading @@ -8,6 +8,7 @@ pair_style zbl command :h3 pair_style zbl/gpu command :h3 pair_style zbl/kk command :h3 pair_style zbl/omp command :h3 [Syntax:] Loading src/.gitignore +1 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,7 @@ /*_intel.h /*_intel.cpp /*_kokkos.h /*_kokkos_impl.h /*_kokkos.cpp /*_omp.h /*_omp.cpp Loading src/Depend.sh +4 −0 Original line number Diff line number Diff line Loading @@ -109,6 +109,10 @@ if (test $1 = "RIGID") then depend USER-OMP fi if (test $1 = "SNAP") then depend KOKKOS fi if (test $1 = "USER-CGSDK") then depend GPU depend KOKKOS Loading Loading
doc/src/Section_commands.txt +16 −15 Original line number Diff line number Diff line Loading @@ -619,7 +619,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "pour"_fix_pour.html, "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, "property/atom"_fix_property_atom.html, "property/atom (k)"_fix_property_atom.html, "python/invoke"_fix_python_invoke.html, "python/move"_fix_python_move.html, "qeq/comb (o)"_fix_qeq_comb.html, Loading Loading @@ -669,7 +669,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "wall/harmonic"_fix_wall.html, "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, Loading @@ -684,14 +684,14 @@ package"_Section_start.html#start_3. "atc"_fix_atc.html, "ave/correlate/long"_fix_ave_correlate_long.html, "colvars"_fix_colvars.html, "dpd/energy"_fix_dpd_energy.html, "dpd/energy (k)"_fix_dpd_energy.html, "drude"_fix_drude.html, "drude/transform/direct"_fix_drude_transform.html, "drude/transform/reverse"_fix_drude_transform.html, "edpd/source"_fix_dpd_source.html, "eos/cv"_fix_eos_cv.html, "eos/table"_fix_eos_table.html, "eos/table/rx"_fix_eos_table_rx.html, "eos/table/rx (k)"_fix_eos_table_rx.html, "filter/corotate"_fix_filter_corotate.html, "flow/gauss"_fix_flow_gauss.html, "gle"_fix_gle.html, Loading Loading @@ -729,12 +729,12 @@ package"_Section_start.html#start_3. "qeq/reax (ko)"_fix_qeq_reax.html, "qmmm"_fix_qmmm.html, "qtb"_fix_qtb.html, "reax/c/bonds"_fix_reax_bonds.html, "reax/c/species"_fix_reaxc_species.html, "reax/c/bonds (k)"_fix_reax_bonds.html, "reax/c/species (k)"_fix_reaxc_species.html, "rhok"_fix_rhok.html, "rx"_fix_rx.html, "rx (k)"_fix_rx.html, "saed/vtk"_fix_saed_vtk.html, "shardlow"_fix_shardlow.html, "shardlow (k)"_fix_shardlow.html, "smd"_fix_smd.html, "smd/adjust/dt"_fix_smd_adjust_dt.html, "smd/integrate/tlsph"_fix_smd_integrate_tlsph.html, Loading Loading @@ -907,7 +907,7 @@ KOKKOS, o = USER-OMP, t = OPT. "none"_pair_none.html, "zero"_pair_zero.html, "hybrid"_pair_hybrid.html, "hybrid/overlay"_pair_hybrid.html, "hybrid/overlay (k)"_pair_hybrid.html, "adp (o)"_pair_adp.html, "airebo (oi)"_pair_airebo.html, "airebo/morse (oi)"_pair_airebo.html, Loading Loading @@ -1026,7 +1026,7 @@ KOKKOS, o = USER-OMP, t = OPT. "vashishta/table (o)"_pair_vashishta.html, "yukawa (gok)"_pair_yukawa.html, "yukawa/colloid (go)"_pair_yukawa_colloid.html, "zbl (go)"_pair_zbl.html :tb(c=4,ea=c) "zbl (gok)"_pair_zbl.html :tb(c=4,ea=c) These are additional pair styles in USER packages, which can be used if "LAMMPS is built with the appropriate Loading @@ -1039,13 +1039,13 @@ package"_Section_start.html#start_3. "coul/diel (o)"_pair_coul_diel.html, "coul/long/soft (o)"_pair_lj_soft.html, "dpd/fdt"_pair_dpd_fdt.html, "dpd/fdt/energy"_pair_dpd_fdt.html, "dpd/fdt/energy (k)"_pair_dpd_fdt.html, "eam/cd (o)"_pair_eam.html, "edip (o)"_pair_edip.html, "edip/multi"_pair_edip.html, "edpd"_pair_meso.html, "eff/cut"_pair_eff.html, "exp6/rx"_pair_exp6_rx.html, "exp6/rx (k)"_pair_exp6_rx.html, "extep"_pair_extep.html, "gauss/cut"_pair_gauss.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, Loading @@ -1072,7 +1072,7 @@ package"_Section_start.html#start_3. "morse/smooth/linear"_pair_morse.html, "morse/soft"_pair_morse.html, "multi/lucy"_pair_multi_lucy.html, "multi/lucy/rx"_pair_multi_lucy_rx.html, "multi/lucy/rx (k)"_pair_multi_lucy_rx.html, "oxdna/coaxstk"_pair_oxdna.html, "oxdna/excv"_pair_oxdna.html, "oxdna/hbond"_pair_oxdna.html, Loading @@ -1089,6 +1089,7 @@ package"_Section_start.html#start_3. "smd/triangulated/surface"_pair_smd_triangulated_surface.html, "smd/ulsph"_pair_smd_ulsph.html, "smtbq"_pair_smtbq.html, "snap (k)"_pair_sap.html, "sph/heatconduction"_pair_sph_heatconduction.html, "sph/idealgas"_pair_sph_idealgas.html, "sph/lj"_pair_sph_lj.html, Loading @@ -1096,7 +1097,7 @@ package"_Section_start.html#start_3. "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, "srp"_pair_srp.html, "table/rx"_pair_table_rx.html, "table/rx (k)"_pair_table_rx.html, "tdpd"_pair_meso.html, "tersoff/table (o)"_pair_tersoff.html, "thole"_pair_thole.html, Loading Loading @@ -1251,7 +1252,7 @@ USER-OMP, t = OPT. "ewald/disp"_kspace_style.html, "msm (o)"_kspace_style.html, "msm/cg (o)"_kspace_style.html, "pppm (go)"_kspace_style.html, "pppm (gok)"_kspace_style.html, "pppm/cg (o)"_kspace_style.html, "pppm/disp (i)"_kspace_style.html, "pppm/disp/tip4p"_kspace_style.html, Loading
doc/src/pair_snap.txt +24 −0 Original line number Diff line number Diff line Loading @@ -7,6 +7,7 @@ :line pair_style snap command :h3 pair_style snap/kk command :h3 [Syntax:] Loading Loading @@ -171,6 +172,29 @@ This pair style can only be used via the {pair} keyword of the :line 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 in "Section 5"_Section_accelerate.html of the manual. 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 "Making LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section 5"_Section_accelerate.html of the manual for more instructions on how to use the accelerated styles effectively. :line [Restrictions:] This style is part of the SNAP package. It is only enabled if Loading
doc/src/pair_zbl.txt +1 −0 Original line number Diff line number Diff line Loading @@ -8,6 +8,7 @@ pair_style zbl command :h3 pair_style zbl/gpu command :h3 pair_style zbl/kk command :h3 pair_style zbl/omp command :h3 [Syntax:] Loading
src/.gitignore +1 −0 Original line number Diff line number Diff line Loading @@ -11,6 +11,7 @@ /*_intel.h /*_intel.cpp /*_kokkos.h /*_kokkos_impl.h /*_kokkos.cpp /*_omp.h /*_omp.cpp Loading
src/Depend.sh +4 −0 Original line number Diff line number Diff line Loading @@ -109,6 +109,10 @@ if (test $1 = "RIGID") then depend USER-OMP fi if (test $1 = "SNAP") then depend KOKKOS fi if (test $1 = "USER-CGSDK") then depend GPU depend KOKKOS Loading
