forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1960 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
ecbfde23a7
commit
ee6325d3e8
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@ -15,7 +15,7 @@
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</P>
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<PRE>atom_style style args
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</PRE>
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<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>dpd</I> or <I>ellipsoid</I> or <I>full</I> or <I>granular</I> or <I>molecular</I> or <I>hybrid</I>
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<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or <I>dpd</I> or <I>ellipsoid</I> or <I>full</I> or <I>granular</I> or <I>molecular</I> or <I>peri</I> <I>hybrid</I>
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</UL>
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<PRE> args = none for any style except <I>hybrid</I>
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<I>hybrid</I> args = list of one or more sub-styles
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@ -57,7 +57,8 @@ velocities, atom IDs and types.
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<LI><I>ellipsoid</I> = quaternion for particle orientation, angular velocity/momentum
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<LI><I>full</I> = molecular + charge - e.g. biomolecules, charged polymers
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<LI><I>granular</I> = granular atoms with rotational properties
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<LI><I>molecular</I> = bonds, angles, dihedrals, impropers - e.g. all-atom polymers
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<LI><I>molecular</I> = bonds, angles, dihedrals, impropers - e.g. all-atom polymers
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<LI><I>peri</I> = mass, volume - e.g. mesocopic Peridynamics
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</UL>
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<P>Typically, simulations require only a single (non-hybrid) atom style.
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If some atoms in the simulation do not have all the properties defined
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@ -84,7 +85,8 @@ section</A>.
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"molecular" package. The <I>granular</I> style is part of the "granular"
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package. The <I>dpd</I> style is part of the "dpd" package. The <I>dipole</I>
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style is part of the "dipole" package. The <I>ellipsoid</I> style is part
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of the "ellipsoid" package. They are only enabled if LAMMPS was built
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of the "ellipsoid" package. The <I>peri</I> style is part of the "peri"
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package for Peridynamics. They are only enabled if LAMMPS was built
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with that package. See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
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section for more info.
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</P>
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|
|
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@ -13,7 +13,7 @@ atom_style command :h3
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atom_style style args :pre
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style = {angle} or {atomic} or {bond} or {charge} or {dipole} or \
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{dpd} or {ellipsoid} or {full} or {granular} or {molecular} or \
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{dpd} or {ellipsoid} or {full} or {granular} or {molecular} or {peri} \
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{hybrid} :ul
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args = none for any style except {hybrid}
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{hybrid} args = list of one or more sub-styles :pre
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@ -55,7 +55,8 @@ velocities, atom IDs and types.
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{ellipsoid} = quaternion for particle orientation, angular velocity/momentum
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{full} = molecular + charge - e.g. biomolecules, charged polymers
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{granular} = granular atoms with rotational properties
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{molecular} = bonds, angles, dihedrals, impropers - e.g. all-atom polymers :ul
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{molecular} = bonds, angles, dihedrals, impropers - e.g. all-atom polymers
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{peri} = mass, volume - e.g. mesocopic Peridynamics :ul
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Typically, simulations require only a single (non-hybrid) atom style.
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If some atoms in the simulation do not have all the properties defined
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@ -82,7 +83,8 @@ The {angle}, {bond}, {full}, and {molecular} styles are part of the
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"molecular" package. The {granular} style is part of the "granular"
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package. The {dpd} style is part of the "dpd" package. The {dipole}
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style is part of the "dipole" package. The {ellipsoid} style is part
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of the "ellipsoid" package. They are only enabled if LAMMPS was built
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of the "ellipsoid" package. The {peri} style is part of the "peri"
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package for Peridynamics. They are only enabled if LAMMPS was built
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with that package. See the "Making LAMMPS"_Section_start.html#2_3
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section for more info.
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|
|
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@ -0,0 +1,55 @@
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<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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</CENTER>
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<HR>
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<H3>compute damage/peri command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>compute ID group-ID damage/atom
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>damage/atom = style name of this compute command
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all damage/atom
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the per-atom damage for each atom
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in a group. Please see the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
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guide</A> for a formal
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definition of "damage" and more details about Peridynamics as it is
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implemented in LAMMPS.
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</P>
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<P>The value of the damage will be 0.0 for atoms not in the specified
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compute group.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>This compute calculates a scalar quantity for each atom, which can be
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accessed by any command that uses per-atom computes as input. See
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<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
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output options.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>The <I>damage/peri</I> style is part of the "peri" package. It is only
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enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
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LAMMPS</A> section for more info.
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "dump.html">dump custom</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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|
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@ -0,0 +1,50 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute damage/peri command :h3
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[Syntax:]
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compute ID group-ID damage/atom :pre
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ID, group-ID are documented in "compute"_compute.html command
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damage/atom = style name of this compute command :ul
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[Examples:]
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compute 1 all damage/atom :pre
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[Description:]
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Define a computation that calculates the per-atom damage for each atom
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in a group. Please see the "PDLAMMPS user
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guide"_http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf for a formal
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definition of "damage" and more details about Peridynamics as it is
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implemented in LAMMPS.
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The value of the damage will be 0.0 for atoms not in the specified
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compute group.
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[Output info:]
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This compute calculates a scalar quantity for each atom, which can be
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accessed by any command that uses per-atom computes as input. See
|
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"this section"_Section_howto.html#4_15 for an overview of LAMMPS
|
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output options.
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|
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[Restrictions:]
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|
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The {damage/peri} style is part of the "peri" package. It is only
|
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enabled if LAMMPS was built with that package. See the "Making
|
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LAMMPS"_Section_start.html#2_3 section for more info.
|
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|
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[Related commands:]
|
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|
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"dump custom"_dump.html
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[Default:] none
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|
|
@ -0,0 +1,56 @@
|
|||
<HTML>
|
||||
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
|
||||
</CENTER>
|
||||
|
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|
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|
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|
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|
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|
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<HR>
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|
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<H3>compute damage/peri command
|
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</H3>
|
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<P><B>Syntax:</B>
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||||
</P>
|
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<PRE>compute ID group-ID damage/peri
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>damage/peri = style name of this compute command
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</UL>
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<P><B>Examples:</B>
|
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</P>
|
||||
<PRE>compute 1 all damage/peri
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</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>Define a computation that calculates the per-atom damage
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for each atom in a group.
|
||||
Please see the
|
||||
<A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS</A> user guide for
|
||||
more
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||||
details.
|
||||
</P>
|
||||
<P>The value of the damage will be 0.0 for atoms not in the
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specified compute group.
|
||||
</P>
|
||||
<P><B>Output info:</B>
|
||||
</P>
|
||||
<P>This compute calculates a scalar quantity for each atom, which can be
|
||||
accessed by any command that uses per-atom computes as input. See
|
||||
<A HREF = "Section_howto.html#4_15">this section</A> for an overview of LAMMPS
|
||||
output options.
|
||||
</P>
|
||||
<P><B>Restrictions:</B> The <I>damage/peri</I> style is part of the "peridynamic" package. It
|
||||
is only
|
||||
enabled if LAMMPS was built with that package (which it is not by
|
||||
default). See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for
|
||||
more info.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "dump.html">dump custom</A>
|
||||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
@ -129,6 +129,7 @@ the pair_style command, and coefficients specified by the associated
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|||
<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse/opt</A> - optimized version of Morse potential
|
||||
<LI><A HREF = "pair_peri_pmb.html">pair_style peri/pmb</A> - peridynamic PMB potential
|
||||
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
|
||||
<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
|
||||
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
|
||||
|
|
|
|||
|
|
@ -125,6 +125,7 @@ the pair_style command, and coefficients specified by the associated
|
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"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM)
|
||||
"pair_style morse"_pair_morse.html - Morse potential
|
||||
"pair_style morse/opt"_pair_morse.html - optimized version of Morse potential
|
||||
"pair_style peri/pmb"_pair_peri_pmb.html - peridynamic PMB potential
|
||||
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
|
||||
"pair_style soft"_pair_soft.html - Soft (cosine) potential
|
||||
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential
|
||||
|
|
|
|||
|
|
@ -0,0 +1,57 @@
|
|||
<HTML>
|
||||
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
|
||||
</CENTER>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<HR>
|
||||
|
||||
<H3>pair_style peri/pmb command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>pair_style peri/pmb
|
||||
</PRE>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>pair_style peri/pmb
|
||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
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||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>peri/pmb</I> style implements the peridynamic bond-based prototype
|
||||
microelastic brittle (PMB) model. Please see the
|
||||
<A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS</A> user guide for more
|
||||
details.
|
||||
</P>
|
||||
<P>The syntax for the pair_coeff command is:
|
||||
</P>
|
||||
<PRE>pair_coeff type1 type2 c horizon s00 alpha
|
||||
</PRE>
|
||||
<P>The following coefficients must be defined for each pair of atoms types via
|
||||
the pair_coeff command as in the examples above.
|
||||
</P>
|
||||
<UL><LI>c (peridynamic PMB "spring constant")
|
||||
<LI>horizon (peridynamic horizon)
|
||||
<LI>s00 (used when calculating if bond should break)
|
||||
<LI>alpha (used when calculating if bond should break)
|
||||
</UL>
|
||||
<HR>
|
||||
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>The <I>peri/pmb</I> style is part of the "peridynamic" package. It is only
|
||||
enabled if LAMMPS was built with that package (which it is not by
|
||||
default). See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A> section for
|
||||
more info.
|
||||
</P>
|
||||
<P><B>Related commands:</B>
|
||||
</P>
|
||||
<P><A HREF = "pair_coeff.html">pair_coeff</A>
|
||||
</P>
|
||||
<P><B>Default:</B> none
|
||||
</P>
|
||||
</HTML>
|
||||
|
|
@ -0,0 +1,52 @@
|
|||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Section_commands.html#comm)
|
||||
|
||||
:line
|
||||
|
||||
pair_style peri/pmb command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
pair_style peri/pmb :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
pair_style peri/pmb
|
||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {peri/pmb} style implements the peridynamic bond-based prototype
|
||||
microelastic brittle (PMB) model. Please see the
|
||||
"PDLAMMPS"_http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf user guide for more
|
||||
details.
|
||||
|
||||
The syntax for the pair_coeff command is:
|
||||
|
||||
pair_coeff type1 type2 c horizon s00 alpha :pre
|
||||
|
||||
The following coefficients must be defined for each pair of atoms types via
|
||||
the pair_coeff command as in the examples above.
|
||||
|
||||
c (peridynamic PMB "spring constant")
|
||||
horizon (peridynamic horizon)
|
||||
s00 (used when calculating if bond should break)
|
||||
alpha (used when calculating if bond should break) :ul
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
The {peri/pmb} style is part of the "peridynamic" package. It is only
|
||||
enabled if LAMMPS was built with that package (which it is not by
|
||||
default). See the "Making LAMMPS"_Section_start.html#2_3 section for
|
||||
more info.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"pair_coeff"_pair_coeff.html
|
||||
|
||||
[Default:] none
|
||||
|
|
@ -131,6 +131,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
|
||||
<LI><A HREF = "pair_morse.html">pair_style morse/opt</A> - optimized version of Morse potential
|
||||
<LI><A HREF = "pair_peri_pmb.html">pair_style peri/pmb</A> - peridynamic PMB potential
|
||||
<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
|
||||
<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
|
||||
<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
|
||||
|
|
|
|||
|
|
@ -127,6 +127,7 @@ the pair_style command, and coefficients specified by the associated
|
|||
"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM)
|
||||
"pair_style morse"_pair_morse.html - Morse potential
|
||||
"pair_style morse/opt"_pair_morse.html - optimized version of Morse potential
|
||||
"pair_style peri/pmb"_pair_peri_pmb.html - peridynamic PMB potential
|
||||
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
|
||||
"pair_style soft"_pair_soft.html - Soft (cosine) potential
|
||||
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential
|
||||
|
|
|
|||
|
|
@ -270,6 +270,7 @@ of analysis.
|
|||
<TR><TD >full</TD><TD > atom-ID molecule-ID atom-type q x y z</TD></TR>
|
||||
<TR><TD >granular</TD><TD > atom-ID atom-type diameter density x y z</TD></TR>
|
||||
<TR><TD >molecular</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
|
||||
<TR><TD >peri</TD><TD > atom-ID atom-type x y z volume density</TD></TR>
|
||||
<TR><TD >hybrid</TD><TD > atom-ID atom-type x y z sub-style1 sub-style2 ...
|
||||
</TD></TR></TABLE></DIV>
|
||||
|
||||
|
|
@ -281,6 +282,7 @@ of analysis.
|
|||
<LI>q = charge on atom
|
||||
<LI>diameter = diameter of atom
|
||||
<LI>density = density of atom
|
||||
<LI>volume = volume of atom
|
||||
<LI>x,y,z = coordinates of atom
|
||||
<LI>mux,muy,muz = direction of dipole moment of atom
|
||||
<LI>quatw,quati,quatj,quatk = quaternion components for orientation of atom
|
||||
|
|
|
|||
|
|
@ -248,6 +248,7 @@ ellipsoid: atom-ID atom-type x y z quatw quati quatj quatk
|
|||
full: atom-ID molecule-ID atom-type q x y z
|
||||
granular: atom-ID atom-type diameter density x y z
|
||||
molecular: atom-ID molecule-ID atom-type x y z
|
||||
peri: atom-ID atom-type x y z volume density
|
||||
hybrid: atom-ID atom-type x y z sub-style1 sub-style2 ... :tb(s=:)
|
||||
|
||||
The keywords have these meanings:
|
||||
|
|
@ -258,6 +259,7 @@ type-ID = type of atom (1-Ntype)
|
|||
q = charge on atom
|
||||
diameter = diameter of atom
|
||||
density = density of atom
|
||||
volume = volume of atom
|
||||
x,y,z = coordinates of atom
|
||||
mux,muy,muz = direction of dipole moment of atom
|
||||
quatw,quati,quatj,quatk = quaternion components for orientation of atom :ul
|
||||
|
|
|
|||
17
doc/set.html
17
doc/set.html
|
|
@ -21,7 +21,7 @@
|
|||
|
||||
<LI>one or more keyword/value pairs may be appended
|
||||
|
||||
<LI>keyword = <I>type</I> or <I>type/fraction</I> or <I>mol</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>charge</I> or <I>dipole</I> or <I>dipole/random</I> or <I>quat/random</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I>
|
||||
<LI>keyword = <I>type</I> or <I>type/fraction</I> or <I>mol</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>charge</I> or <I>dipole</I> or <I>dipole/random</I> or <I>quat/random</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>rmass</I> or <I>vfrac</I>
|
||||
|
||||
<PRE> <I>type</I> value = atom type
|
||||
<I>type/fraction</I> values = type fraction seed
|
||||
|
|
@ -44,7 +44,9 @@
|
|||
<I>bond</I> value = bond type for all bonds between selected atoms
|
||||
<I>angle</I> value = angle type for all angles between selected atoms
|
||||
<I>dihedral</I> value = dihedral type for all dihedrals between selected atoms
|
||||
<I>improper</I> value = improper type for all impropers between selected atoms
|
||||
<I>improper</I> value = improper type for all impropers between selected atoms
|
||||
<I>rmass</I> value = particle mass (mass units)
|
||||
<I>vfrac</I> value = particle volume (volume units)
|
||||
</PRE>
|
||||
|
||||
</UL>
|
||||
|
|
@ -148,9 +150,18 @@ etc) was set by the <I>bond types</I> (<I>angle types</I>, etc) field in the
|
|||
header of the data file read by the <A HREF = "read_data.html">read_data</A>
|
||||
command.
|
||||
</P>
|
||||
<P>Keyword <I>rmass</I> sets the mass of each atom, for simulations where each
|
||||
atom stores its own mass. This is distinct from the <A HREF = "mass.html">mass</A>
|
||||
command, which sets the mass by atom type. When used with <A HREF = "atom_style.html">atom style
|
||||
peri</A>, this command sets the density of each particle,
|
||||
not its mass.
|
||||
</P>
|
||||
<P>Keyword <I>vfrac</I> sets the volume for all selected particles. This is
|
||||
only supported by <A HREF = "atom_style.html">atom style peri</A>.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>You cannot set an atom attribute (e.g. <I>mol</I> or <I>q</I>) if the
|
||||
<P>You cannot set an atom attribute (e.g. <I>mol</I> or <I>q</I> or <I>vfrac</I>) if the
|
||||
<A HREF = "atom_style.html">atom_style</A> does not have that attribute.
|
||||
</P>
|
||||
<P>This command requires inter-processor communication to coordinate the
|
||||
|
|
|
|||
18
doc/set.txt
18
doc/set.txt
|
|
@ -18,7 +18,8 @@ one or more keyword/value pairs may be appended :l
|
|||
keyword = {type} or {type/fraction} or {mol} or \
|
||||
{x} or {y} or {z} or {vx} or {vy} or {vz} or \
|
||||
{charge} or {dipole} or {dipole/random} or {quat/random} or \
|
||||
{bond} or {angle} or {dihedral} or {improper} :l
|
||||
{bond} or {angle} or {dihedral} or {improper} or \
|
||||
{rmass} or {vfrac} :l
|
||||
{type} value = atom type
|
||||
{type/fraction} values = type fraction seed
|
||||
type = new atom type
|
||||
|
|
@ -40,7 +41,9 @@ keyword = {type} or {type/fraction} or {mol} or \
|
|||
{bond} value = bond type for all bonds between selected atoms
|
||||
{angle} value = angle type for all angles between selected atoms
|
||||
{dihedral} value = dihedral type for all dihedrals between selected atoms
|
||||
{improper} value = improper type for all impropers between selected atoms :pre
|
||||
{improper} value = improper type for all impropers between selected atoms
|
||||
{rmass} value = particle mass (mass units)
|
||||
{vfrac} value = particle volume (volume units) :pre
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
|
@ -143,9 +146,18 @@ etc) was set by the {bond types} ({angle types}, etc) field in the
|
|||
header of the data file read by the "read_data"_read_data.html
|
||||
command.
|
||||
|
||||
Keyword {rmass} sets the mass of each atom, for simulations where each
|
||||
atom stores its own mass. This is distinct from the "mass"_mass.html
|
||||
command, which sets the mass by atom type. When used with "atom style
|
||||
peri"_atom_style.html, this command sets the density of each particle,
|
||||
not its mass.
|
||||
|
||||
Keyword {vfrac} sets the volume for all selected particles. This is
|
||||
only supported by "atom style peri"_atom_style.html.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
You cannot set an atom attribute (e.g. {mol} or {q}) if the
|
||||
You cannot set an atom attribute (e.g. {mol} or {q} or {vfrac}) if the
|
||||
"atom_style"_atom_style.html does not have that attribute.
|
||||
|
||||
This command requires inter-processor communication to coordinate the
|
||||
|
|
|
|||
|
|
@ -15,7 +15,7 @@
|
|||
</P>
|
||||
<PRE>units style
|
||||
</PRE>
|
||||
<UL><LI>style = <I>lj</I> or <I>real</I> or <I>metal</I>
|
||||
<UL><LI>style = <I>lj</I> or <I>real</I> or <I>metal</I> or <I>si</I>
|
||||
</UL>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
|
|
@ -86,11 +86,27 @@ results from a unitless LJ simulation into physical quantities.
|
|||
<LI>dipole = charge*Angstroms
|
||||
<LI>electric field = volts/Angstrom
|
||||
</UL>
|
||||
<P>For style <I>si</I>, these are the units:
|
||||
</P>
|
||||
<UL><LI>mass = kilograms
|
||||
<LI>distance = meters
|
||||
<LI>time = seconds
|
||||
<LI>energy = Joules
|
||||
<LI>velocity = meters/second
|
||||
<LI>force = Newtons
|
||||
<LI>temperature = degrees K
|
||||
<LI>pressure = Pascals
|
||||
<LI>viscosity = Pascal*second
|
||||
<LI>charge = Coulombs
|
||||
<LI>dipole = Coulombs*meters
|
||||
<LI>electric field = volts/meter
|
||||
</UL>
|
||||
<P>This command also sets the timestep size and neighbor skin distance to
|
||||
default values for each style. For style <I>lj</I> these are dt = 0.005
|
||||
tau and skin = 0.3 sigma. For style <I>real</I> these are dt = 1.0 fmsec
|
||||
and skin = 2.0 Angstroms. For style <I>metal</I> these are dt = 0.001 psec
|
||||
and skin = 2.0 Angstroms.
|
||||
and skin = 2.0 Angstroms. For style <I>si</I> these are dt = 1.0e-8 sec and
|
||||
skin = 0.001 meters.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
|
|
|
|||
|
|
@ -12,7 +12,7 @@ units command :h3
|
|||
|
||||
units style :pre
|
||||
|
||||
style = {lj} or {real} or {metal} :ul
|
||||
style = {lj} or {real} or {metal} or {si} :ul
|
||||
|
||||
[Examples:]
|
||||
|
||||
|
|
@ -83,11 +83,27 @@ charge = multiple of electron charge (+1.0 is a proton)
|
|||
dipole = charge*Angstroms
|
||||
electric field = volts/Angstrom :ul
|
||||
|
||||
For style {si}, these are the units:
|
||||
|
||||
mass = kilograms
|
||||
distance = meters
|
||||
time = seconds
|
||||
energy = Joules
|
||||
velocity = meters/second
|
||||
force = Newtons
|
||||
temperature = degrees K
|
||||
pressure = Pascals
|
||||
viscosity = Pascal*second
|
||||
charge = Coulombs
|
||||
dipole = Coulombs*meters
|
||||
electric field = volts/meter :ul
|
||||
|
||||
This command also sets the timestep size and neighbor skin distance to
|
||||
default values for each style. For style {lj} these are dt = 0.005
|
||||
tau and skin = 0.3 sigma. For style {real} these are dt = 1.0 fmsec
|
||||
and skin = 2.0 Angstroms. For style {metal} these are dt = 0.001 psec
|
||||
and skin = 2.0 Angstroms.
|
||||
and skin = 2.0 Angstroms. For style {si} these are dt = 1.0e-8 sec and
|
||||
skin = 0.001 meters.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue