2016-05-10 01:33:12 +08:00
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_accelerate.html" > 5. Accelerating LAMMPS performance< / a > < / li >
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< li > bond_style morse command< / li >
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< a href = "http://lammps.sandia.gov" > Website< / a >
< a href = "Section_commands.html#comm" > Commands< / a >
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< div class = "section" id = "bond-style-morse-command" >
< span id = "index-0" > < / span > < h1 > bond_style morse command< / h1 >
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< div class = "section" id = "bond-style-morse-omp-command" >
< h1 > bond_style morse/omp command< / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > bond_style< / span > < span class = "n" > morse< / span >
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< h2 > Examples< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > bond_style< / span > < span class = "n" > morse< / span >
< span class = "n" > bond_coeff< / span > < span class = "mi" > 5< / span > < span class = "mf" > 1.0< / span > < span class = "mf" > 2.0< / span > < span class = "mf" > 1.2< / span >
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< div class = "section" id = "description" >
< h2 > Description< / h2 >
< p > The < em > morse< / em > bond style uses the potential< / p >
< img alt = "_images/bond_morse.jpg" class = "align-center" src = "_images/bond_morse.jpg" / >
< p > where r0 is the equilibrium bond distance, alpha is a stiffness
parameter, and D determines the depth of the potential well.< / p >
< p > The following coefficients must be defined for each bond type via the
< a class = "reference internal" href = "bond_coeff.html" > < span class = "doc" > bond_coeff< / span > < / a > command as in the example above, or in
the data file or restart files read by the < a class = "reference internal" href = "read_data.html" > < span class = "doc" > read_data< / span > < / a >
or < a class = "reference internal" href = "read_restart.html" > < span class = "doc" > read_restart< / span > < / a > commands:< / p >
< ul class = "simple" >
< li > D (energy)< / li >
< li > alpha (inverse distance)< / li >
< li > r0 (distance)< / li >
< / ul >
< hr class = "docutils" / >
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< p > Styles with a < em > gpu< / em > , < em > intel< / em > , < em > kk< / em > , < em > omp< / em > , or < em > opt< / em > suffix are
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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 < a class = "reference internal" href = "Section_accelerate.html" > < span class = "doc" > Section_accelerate< / span > < / a >
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.< / p >
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< p > 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 < a class = "reference internal" href = "Section_start.html#start-3" > < span class = "std std-ref" > Making LAMMPS< / span > < / a > section for more info.< / p >
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< p > You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the < a class = "reference internal" href = "Section_start.html#start-7" > < span class = "std std-ref" > -suffix command-line switch< / span > < / a > when you invoke LAMMPS, or you can
use the < a class = "reference internal" href = "suffix.html" > < span class = "doc" > suffix< / span > < / a > command in your input script.< / p >
< p > See < a class = "reference internal" href = "Section_accelerate.html" > < span class = "doc" > Section_accelerate< / span > < / a > of the manual for
more instructions on how to use the accelerated styles effectively.< / p >
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< div class = "section" id = "restrictions" >
< h2 > Restrictions< / h2 >
< p > This bond style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the < a class = "reference internal" href = "Section_start.html#start-3" > < span class = "std std-ref" > Making LAMMPS< / span > < / a > section for more info on packages.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< / h2 >
< p > < a class = "reference internal" href = "bond_coeff.html" > < span class = "doc" > bond_coeff< / span > < / a > , < a class = "reference internal" href = "delete_bonds.html" > < span class = "doc" > delete_bonds< / span > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
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