Loading doc/src/Section_commands.txt +1 −0 Original line number Diff line number Diff line Loading @@ -1039,6 +1039,7 @@ package"_Section_start.html#start_3. "lj/sdk (gko)"_pair_sdk.html, "lj/sdk/coul/long (go)"_pair_sdk.html, "lj/sdk/coul/msm (o)"_pair_sdk.html, "meam/c"_pair_meam.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, Loading doc/src/Section_packages.txt +31 −0 Original line number Diff line number Diff line Loading @@ -121,6 +121,7 @@ Package, Description, Doc page, Example, Library "USER-INTEL"_#USER-INTEL, optimized Intel CPU and KNL styles,"Section 5.3.2"_accelerate_intel.html, WWW bench, - "USER-LB"_#USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, - "USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, - "USER-MEAMC"_#USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext Loading Loading @@ -2051,6 +2052,36 @@ http://lammps.sandia.gov/movies.html#manifold :ul :line USER-MEAMC package :link(USER-MEAMC),h4 [Contents:] A pair style for the modified embedded atom (MEAM) potential translated from the Fortran version in the "MEAM"_MEAM package to plain C++. In contrast to the MEAM package, no library needs to be compiled and the pair style can be instantiated multiple times. [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg) based on the work of Greg Wagner (Northwestern U) while at Sandia. [Install or un-install:] make yes-user-meamc make machine :pre make no-user-meamc make machine :pre [Supporting info:] src/USER-MEAMC: filenames -> commands src/USER-MEAMC/README "pair meam/c"_pair_meam.html examples/meam :ul :line USER-MOLFILE package :link(USER-MOLFILE),h4 [Contents:] Loading doc/src/pair_meam.txt +13 −5 Original line number Diff line number Diff line Loading @@ -7,10 +7,13 @@ :line pair_style meam command :h3 pair_style meam/c command :h3 [Syntax:] pair_style meam :pre pair_style style :pre style = {meam} or {meam/c} [Examples:] Loading @@ -30,7 +33,8 @@ using modified embedded-atom method (MEAM) potentials "EAM potentials"_pair_eam.html which adds angular forces. It is thus suitable for modeling metals and alloys with fcc, bcc, hcp and diamond cubic structures, as well as covalently bonded materials like silicon and carbon. silicon and carbon. Style {meam/c} is a translation of the {meam} code from (mostly) Fortran to C++. It is functionally equivalent to {meam}. In the MEAM formulation, the total energy E of a system of atoms is given by: Loading Loading @@ -331,10 +335,14 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] This style is part of the MEAM package. It is only enabled if LAMMPS The {meam} style is part of the MEAM package. It is only enabled if LAMMPS was built with that package, which also requires the MEAM library be built and linked with LAMMPS. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. built and linked with LAMMPS. The {meam/c} style is provided in the USER-MEAMC package. It is only enabled if LAMMPS was built with that package. In contrast to the {meam} style, {meam/c} does not require a separate library to be compiled and it can be instantiated multiple times in a "hybrid"_pair_hybrid.html pair style. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] Loading examples/meam/in.meamc 0 → 100644 +30 −0 Original line number Diff line number Diff line # Test of MEAM potential for SiC system units metal boundary p p p atom_style atomic read_data data.meam pair_style meam/c pair_coeff * * library.meam Si C SiC.meam Si C neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all atom 50 dump.meam #dump 2 all image 10 image.*.jpg element element & # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 element Si C #dump 3 all movie 10 movie.mpg element element & # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 element Si C run 100 examples/meam/in.meamc.shear 0 → 100644 +79 −0 Original line number Diff line number Diff line # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 & origin 0.5 0 0 create_atoms 1 box pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 0.9 INF INF region upper block INF INF 6.1 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set group lower type 2 set group upper type 3 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d #dump 1 all atom 500 dump.meam.shear #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 2 pad 4 #dump 3 all movie 100 movie.mpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 3 pad 4 thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 Loading
doc/src/Section_commands.txt +1 −0 Original line number Diff line number Diff line Loading @@ -1039,6 +1039,7 @@ package"_Section_start.html#start_3. "lj/sdk (gko)"_pair_sdk.html, "lj/sdk/coul/long (go)"_pair_sdk.html, "lj/sdk/coul/msm (o)"_pair_sdk.html, "meam/c"_pair_meam.html, "meam/spline (o)"_pair_meam_spline.html, "meam/sw/spline"_pair_meam_sw_spline.html, "mgpt"_pair_mgpt.html, Loading
doc/src/Section_packages.txt +31 −0 Original line number Diff line number Diff line Loading @@ -121,6 +121,7 @@ Package, Description, Doc page, Example, Library "USER-INTEL"_#USER-INTEL, optimized Intel CPU and KNL styles,"Section 5.3.2"_accelerate_intel.html, WWW bench, - "USER-LB"_#USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, - "USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, - "USER-MEAMC"_#USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext Loading Loading @@ -2051,6 +2052,36 @@ http://lammps.sandia.gov/movies.html#manifold :ul :line USER-MEAMC package :link(USER-MEAMC),h4 [Contents:] A pair style for the modified embedded atom (MEAM) potential translated from the Fortran version in the "MEAM"_MEAM package to plain C++. In contrast to the MEAM package, no library needs to be compiled and the pair style can be instantiated multiple times. [Author:] Sebastian Huetter, (Otto-von-Guericke University Magdeburg) based on the work of Greg Wagner (Northwestern U) while at Sandia. [Install or un-install:] make yes-user-meamc make machine :pre make no-user-meamc make machine :pre [Supporting info:] src/USER-MEAMC: filenames -> commands src/USER-MEAMC/README "pair meam/c"_pair_meam.html examples/meam :ul :line USER-MOLFILE package :link(USER-MOLFILE),h4 [Contents:] Loading
doc/src/pair_meam.txt +13 −5 Original line number Diff line number Diff line Loading @@ -7,10 +7,13 @@ :line pair_style meam command :h3 pair_style meam/c command :h3 [Syntax:] pair_style meam :pre pair_style style :pre style = {meam} or {meam/c} [Examples:] Loading @@ -30,7 +33,8 @@ using modified embedded-atom method (MEAM) potentials "EAM potentials"_pair_eam.html which adds angular forces. It is thus suitable for modeling metals and alloys with fcc, bcc, hcp and diamond cubic structures, as well as covalently bonded materials like silicon and carbon. silicon and carbon. Style {meam/c} is a translation of the {meam} code from (mostly) Fortran to C++. It is functionally equivalent to {meam}. In the MEAM formulation, the total energy E of a system of atoms is given by: Loading Loading @@ -331,10 +335,14 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] This style is part of the MEAM package. It is only enabled if LAMMPS The {meam} style is part of the MEAM package. It is only enabled if LAMMPS was built with that package, which also requires the MEAM library be built and linked with LAMMPS. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. built and linked with LAMMPS. The {meam/c} style is provided in the USER-MEAMC package. It is only enabled if LAMMPS was built with that package. In contrast to the {meam} style, {meam/c} does not require a separate library to be compiled and it can be instantiated multiple times in a "hybrid"_pair_hybrid.html pair style. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] Loading
examples/meam/in.meamc 0 → 100644 +30 −0 Original line number Diff line number Diff line # Test of MEAM potential for SiC system units metal boundary p p p atom_style atomic read_data data.meam pair_style meam/c pair_coeff * * library.meam Si C SiC.meam Si C neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all atom 50 dump.meam #dump 2 all image 10 image.*.jpg element element & # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 element Si C #dump 3 all movie 10 movie.mpg element element & # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 element Si C run 100
examples/meam/in.meamc.shear 0 → 100644 +79 −0 Original line number Diff line number Diff line # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 & origin 0.5 0 0 create_atoms 1 box pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 0.9 INF INF region upper block INF INF 6.1 INF INF INF group lower region lower group upper region upper group boundary union lower upper group mobile subtract all boundary set group lower type 2 set group upper type 3 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d #dump 1 all atom 500 dump.meam.shear #dump 2 all image 100 image.*.jpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 2 pad 4 #dump 3 all movie 100 movie.mpg type type & # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 3 pad 4 thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000
