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multiscale
lammps
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bdd908c3
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bdd908c3
authored
7 years ago
by
Axel Kohlmeyer
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update documentation for USER-MEAMC package and pair style meam/c
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b45a9510
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doc/src/Section_commands.txt
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doc/src/Section_commands.txt
doc/src/Section_packages.txt
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doc/src/Section_packages.txt
doc/src/pair_meam.txt
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doc/src/pair_meam.txt
src/.gitignore
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doc/src/Section_commands.txt
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@@ -1039,6 +1039,7 @@ package"_Section_start.html#start_3.
"lj/sdk/coul/long (go)"_pair_sdk.html,
"lj/sdk/coul/msm (o)"_pair_sdk.html,
"lj/sf (o)"_pair_lj_sf.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,
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doc/src/Section_packages.txt
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@@ -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
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@@ -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:]
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doc/src/pair_meam.txt
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: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:]
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@@ -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:
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@@ -331,10 +335,14 @@ This pair style can only be used via the {pair} keyword of the
[Restrictions:]
Th
is
style is part of the MEAM package. It is only enabled if LAMMPS
Th
e {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:]
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@@ -31,6 +31,11 @@
/fix_*manifold*.cpp
/fix_*manifold*.h
/meam*.h
/meam*.cpp
/pair_meamc.cpp
/pair_meamc.h
/fix_qeq*.cpp
/fix_qeq*.h
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