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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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			<HR>

			<H3>dump command
			</H3>
			<P><B>Syntax:</B>
			</P>
			<PRE>dump ID group-ID style N file args
			</PRE>
			<UL><LI>ID = user-assigned name for the dump

			<LI>group-ID = ID of the group of atoms to be dumped

			<LI>style = <I>atom</I> or <I>cfg</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>local</I> or <I>custom</I>

			<LI>N = dump every this many timesteps

			<LI>file = name of file to write dump info to

			<LI>args = list of arguments for a particular style

			<PRE> <I>atom</I> args = none
			<I>cfg</I> args = same as <I>custom</I> args, see below
			<I>dcd</I> args = none
			<I>xtc</I> args = none
			<I>xyz</I> args = none
			</PRE>
			<PRE> <I>local</I> args = list of local attributes
			possible attributes = index, c_ID, c_ID[N], f_ID, f_ID[N]
			index = enumeration of local values
			c_ID = local vector calculated by a compute with ID
			c_ID[N] = Nth column of local array calculated by a compute with ID
			f_ID = local vector calculated by a fix with ID
			f_ID[N] = Nth column of local array calculated by a fix with ID
			</PRE>
			<PRE> <I>custom</I> args = list of atom attributes
			possible attributes = id, mol, type, mass,
			x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
			vx, vy, vz, fx, fy, fz,
			q, mux, muy, muz,
			radius, omegax, omegay, omegaz,
			angmomx, angmomy, angmomz,
			quatw, quati, quatj, quatk, tqx, tqy, tqz,
			spin, eradius, ervel, erforce,
			c_ID, c_ID[N], f_ID, f_ID[N], v_name
			</PRE>
			<PRE> id = atom ID
			mol = molecule ID
			type = atom type
			mass = atom mass
			x,y,z = unscaled atom coordinates
			xs,ys,zs = scaled atom coordinates
			xu,yu,zu = unwrapped atom coordinates
			ix,iy,iz = box image that the atom is in
			vx,vy,vz = atom velocities
			fx,fy,fz = forces on atoms
			q = atom charge
			mux,muy,muz = orientation of dipolar atom
			radius = radius of extended spherical particle
			omegax,omegay,omegaz = angular velocity of extended particle
			angmomx,angmomy,angmomz = angular momentum of extended particle
			quatw,quati,quatj,quatk = quaternion components for aspherical particles
			tqx,tqy,tqz = torque on extended particles
			spin = electron spin
			eradius = electron radius
			ervel = electron radial velocity
			erforce = electron radial force
			c_ID = per-atom vector calculated by a compute with ID
			c_ID[N] = Nth column of per-atom array calculated by a compute with ID
			f_ID = per-atom vector calculated by a fix with ID
			f_ID[N] = Nth column of per-atom array calculated by a fix with ID
			v_name = per-atom vector calculated by an atom-style variable with name
			</PRE>

			</UL>
			<P><B>Examples:</B>
			</P>
			<PRE>dump myDump all atom 100 dump.atom
			dump 2 subgroup atom 50 dump.run.bin
			dump 4a all custom 100 dump.myforce.* id type x y vx fx
			dump 4b flow custom 100 dump.%.myforce id type c_myF[3] v_ke
			dump 2 inner cfg 10 dump.snap.*.cfg id type xs ys zs vx vy vz
			dump snap all cfg 100 dump.config.*.cfg id type xs ys zs id type c_Stress<B>2</B>
			dump 1 all xtc 1000 file.xtc
			dump e_data all custom 100 dump.eff id type x y z spin eradius fx fy fz eforce
			</PRE>
			<P><B>Description:</B>
			</P>
			<P>Dump a snapshot of atom quantities to one or more files every N
			timesteps in one of several styles. As described below, the filename
			determines the kind of output (text or binary or gzipped, one big file
			or one per timestep, one big file or one per processor). Only
			information for atoms in the specified group is dumped. The
			<A HREF = "dump_modify.html">dump_modify</A> command can also alter what atoms are
			included. Not all styles support all these options; see details
			below.
			</P>
			<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
			on timesteps when neighbor lists are rebuilt, the coordinates of an
			atom written to a dump file may be slightly outside the simulation
			box.
			</P>
			<P>IMPORTANT NOTE: Unless the <A HREF = "dump_modify.html">dump_modify sort</A> option
			is invoked, the lines of atom information written to dump files
			(typically one line per atom) will be in an indeterminate order for
			each snapshot. This is even true when running on a single processor,
			if the <A HREF = "atom_modify.html">atom_modify sort</A> option is on, which it is
			by default. In this case atoms are re-ordered periodically during a
			simulation, due to spatial sorting. It is also true when running in
			parallel, because data for a single snapshot is collected from
			multiple processors.
			</P>
			<P>For the <I>atom</I>, <I>custom</I>, <I>cfg</I>, and <I>local</I> styles, sorting is off by
			default. For the <I>dcd</I>, <I>xtc</I>, and <I>xyz</I> styles, sorting by atom ID
			is on by default. See the <A HREF = "dump_modify.html">dump_modify</A> doc page for
			details.
			</P>
			<HR>

			<P>The <I>style</I> keyword determines what atom quantities are written to the
			file and in what format. Settings made via the
			<A HREF = "dump_modify.html">dump_modify</A> command can also alter the format of
			individual values and the file itself.
			</P>
			<P>The <I>atom</I>, <I>local</I>, and <I>custom</I> styles create files in a simple text
			format that is self-explanatory when viewing a dump file. Many of the
			LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including
			<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with
			this format.
			</P>
			<P>For post-processing purposes the <I>atom</I> and <I>custom</I> text files are
			self-describing in the following sense.
			</P>
			<P>The dimensions of the simulation box are included in each snapshot.
			For an orthogonal simulation box this information is is formatted as:
			</P>
			<PRE>ITEM: BOX BOUNDS
			xlo xhi
			ylo yhi
			zlo zhi
			</PRE>
			<P>where xlo,xhi are the maximum extents of the simulation box in the
			x-dimension, and similarly for y and z.
			</P>
			<P>For triclinic simulation boxes (non-orthogonal), an orthogonal
			bounding box which encloses the triclinic simulation box is output,
			along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
			formatted as follows:
			</P>
			<PRE>ITEM: BOX BOUNDS xy xz yz
			xlo_bound xhi_bound xy
			ylo_bound yhi_bound xz
			zlo_bound zhi_bound yz
			</PRE>
			<P>This bounding box is convenient for many visualization programs.
			</P>
			<P>See <A HREF = "Section_howto.html#4_12">this section</A> of the doc pages for a
			geometric description of triclinic boxes, as defined by LAMMPS, simple
			formulas for how the 6 bounding box extents (xlo_bound,xhi_bound,etc)
			are calculated from the triclinic parameters, and how to transform
			those parameters to and from other commonly used triclinic
			representations.
			</P>
			<P>The "ITEM: ATOMS" line in each snapshot lists column descriptors for
			the per-atom lines that follow. For example, the descriptors would be
			"id type xs ys zs" for the default <I>atom</I> style, and would be the atom
			attributes you specify in the dump command for the <I>custom</I> style.
			</P>
			<P>For style <I>atom</I>, atom coordinates are written to the file, along with
			the atom ID and atom type. By default, atom coords are written in a
			scaled format (from 0 to 1). I.e. an x value of 0.25 means the atom
			is at a location 1/4 of the distance from xlo to xhi of the box
			boundaries. The format can be changed to unscaled coords via the
			<A HREF = "dump_modify.html">dump_modify</A> settings. Image flags can also be
			added for each atom via dump_modify.
			</P>
			<P>Style <I>custom</I> allows you to specify a list of atom attributes to be
			written to the dump file for each atom. Possible attributes are
			listed above and will appear in the order specified. You cannot
			specify a quantity that is not defined for a particular simulation -
			such as <I>q</I> for atom style <I>bond</I>, since that atom style doesn't
			assign charges. Dumps occur at the very end of a timestep, so atom
			attributes will include effects due to fixes that are applied during
			the timestep. An explanation of the possible dump custom attributes
			is given below.
			</P>
			<P>For style <I>local</I>, local output generated by <A HREF = "compute.html">computes</A>
			and <A HREF = "fix.html">fixes</A> is used to gnerate lines of output that is
			written to the dump file. This local data is typically calculated by
			each processor based on the atoms it owns, but there may be zero or
			more entities per atom, e.g. a list of bond distances. An explanation
			of the possible dump local attributes is given below. Note that by
			using input from the <A HREF = "compute_property_local.html">compute
			property/local</A> command with dump local,
			it is possible to generate information on bonds, angles, etc that can
			be cut and pasted directly into a data file read by the
			<A HREF = "read_data.html">read_data</A> command.
			</P>
			<P>Style <I>cfg</I> has the same command syntax as style <I>custom</I> and writes
			extended CFG format files, as used by the
			<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualization
			package. Since the extended CFG format uses a single snapshot of the
			system per file, a wild-card "*" must be included in the filename, as
			discussed below. The list of atom attributes for style <I>cfg</I> must
			begin with "id type xs ys zs", since these quantities are needed to
			write the CFG files in the appropriate format (though the "id" and
			"type" fields do not appear explicitly in the file). Any remaining
			attributes will be stored as "auxiliary properties" in the CFG files.
			Note that you will typically want to use the <A HREF = "dump_modify.html">dump_modify
			element</A> command with CFG-formatted files, to
			associate element names with atom types, so that AtomEye can render
			atoms appropriately.
			</P>
			<P>The <I>dcd</I> style writes DCD files, a standard atomic trajectory format
			used by the CHARMM, NAMD, and XPlor molecular dynamics packages. DCD
			files are binary and thus may not be portable to different machines.
			The number of atoms per snapshot cannot change with the <I>dcd</I> style.
			The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command
			allows DCD coordinates to be written "unwrapped" by the image flags
			for each atom. Unwrapped means that if the atom has passed through
			a periodic boundary one or more times, the value is printed for what
			the coordinate would be if it had not been wrapped back into the
			periodic box. Note that these coordinates may thus be far outside
			the box size stored with the snapshot.
			</P>
			<P>The <I>xtc</I> style writes XTC files, a compressed trajectory format used
			by the GROMACS molecular dynamics package, and described
			<A HREF = "http://manual.gromacs.org/current/online/xtc.html">here</A>.
			The precision used in XTC files can be adjusted via the
			<A HREF = "dump_modify.html">dump_modify</A> command. The default value of 1000
			means that coordinates are stored to 1/1000 nanometer accuracy. XTC
			files are portable binary files written in the NFS XDR data format,
			so that any machine which supports XDR should be able to read them.
			The number of atoms per snapshot cannot change with the <I>xtc</I> style.
			The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
			XTC coordinates to be written "unwrapped" by the image flags for each
			atom. Unwrapped means that if the atom has passed thru a periodic
			boundary one or more times, the value is printed for what the
			coordinate would be if it had not been wrapped back into the periodic
			box. Note that these coordinates may thus be far outside the box size
			stored with the snapshot.
			</P>
			<P>The <I>xyz</I> style writes XYZ files, which is a simple text-based
			coordinate format that many codes can read.
			</P>
			<P>Note that DCD, XTC, and XYZ formatted files can be read directly by
			<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> (a popular molecular viewing
			program). See <A HREF = "Section_tools.html#vmd">this section</A> of the manual and
			the tools/lmp2vmd/README.txt file for more information about support
			in VMD for reading and visualizing LAMMPS dump files.
			</P>
			<HR>

			<P>Dumps are performed on timesteps that are a multiple of N (including
			timestep 0) and on the last timestep of a minimization if the
			minimization converges. Note that this means a dump will not be
			performed on the initial timestep after the dump command is invoked,
			if the current timestep is not a multiple of N. This behavior can be
			changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which
			can be useful if the dump command is invoked after a minimization
			ended on an arbitrary timestep. N can be changed between runs by
			using the <A HREF = "dump_modify.html">dump_modify every</A> command (not allowed
			for <I>dcd</I> style).
			</P>
			<P>The specified filename determines how the dump file(s) is written.
			The default is to write one large text file, which is opened when the
			dump command is invoked and closed when an <A HREF = "undump.html">undump</A>
			command is used or when LAMMPS exits. For the <I>dcd</I> and <I>xtc</I> styles,
			this is a single large binary file.
			</P>
			<P>Dump filenames can contain two wild-card characters. If a "*"
			character appears in the filename, then one file per snapshot is
			written and the "*" character is replaced with the timestep value.
			For example, tmp.dump.* becomes tmp.dump.0, tmp.dump.10000,
			tmp.dump.20000, etc. This option is not available for the <I>dcd</I> and
			<I>xtc</I> styles.
			</P>
			<P>If a "%" character appears in the filename, then one file is written
			for each processor and the "%" character is replaced with the
			processor ID from 0 to P-1. For example, tmp.dump.% becomes
			tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc. This creates smaller
			files and can be a fast mode of output on parallel machines that
			support parallel I/O for output. This option is not available for the
			<I>dcd</I>, <I>xtc</I>, and <I>xyz</I> styles.
			</P>
			<P>Note that the "*" and "%" characters can be used together to produce a
			large number of small dump files!
			</P>
			<P>If the filename ends with ".bin", the dump file (or files, if "*" or
			"%" is also used) is written in binary format. A binary dump file
			will be about the same size as a text version, but will typically
			write out much faster. Of course, when post-processing, you will need
			to convert it back to text format (see the <A HREF = "Section_tools.html#binary">binary2txt
			tool</A>) or write your own code to read the
			binary file. The format of the binary file can be understood by
			looking at the tools/binary2txt.cpp file. This option is only
			available for the <I>atom</I> and <I>custom</I> styles.
			</P>
			<P>If the filename ends with ".gz", the dump file (or files, if "*" or "%"
			is also used) is written in gzipped format. A gzipped dump file will
			be about 3x smaller than the text version, but will also take longer
			to write. This option is not available for the <I>dcd</I> and <I>xtc</I>
			styles.
			</P>
			<HR>

			<P>This section explains the local attributes that can be specified as
			part of the <I>local</I> style.
			</P>
			<P>The <I>index</I> attribute can be used to generate an index number from 1
			to N for each line written into the dump file, where N is the total
			number of local datums from all processors, or lines of output that
			will appear in the snapshot. Note that because data from different
			processors depend on what atoms they currently own, and atoms migrate
			between processor, there is no guarantee that the same index will be
			used for the same info (e.g. a particular bond) in successive
			snapshots.
			</P>
			<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow local vectors or arrays
			calculated by a <A HREF = "compute.html">compute</A> to be output. The ID in the
			attribute should be replaced by the actual ID of the compute that has
			been defined previously in the input script. See the
			<A HREF = "compute.html">compute</A> command for details. There are computes for
			calculating local information such as indices, types, and energies for
			bonds and angles.
			</P>
			<P>Note that computes which calculate global or per-atom quantities, as
			opposed to local quantities, cannot be output in a dump local command.
			Instead, global quantities can be output by the <A HREF = "thermo_style.html">thermo_style
			custom</A> command, and per-atom quantities can be
			output by the dump custom command.
			</P>
			<P>If <I>c_ID</I> is used as a attribute, then the local vector calculated by
			the compute is printed. If <I>c_ID[N]</I> is used, then N must be in the
			range from 1-M, which will print the Nth column of the M-length local
			array calculated by the compute.
			</P>
			<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow local vectors or arrays
			calculated by a <A HREF = "fix.html">fix</A> to be output. The ID in the attribute
			should be replaced by the actual ID of the fix that has been defined
			previously in the input script.
			</P>
			<P>If <I>f_ID</I> is used as a attribute, then the local vector calculated by
			the fix is printed. If <I>f_ID[N]</I> is used, then N must be in the
			range from 1-M, which will print the Nth column of the M-length local
			array calculated by the fix.
			</P>
			<HR>

			<P>This section explains the atom attributes that can be specified as
			part of the <I>custom</I> and <I>cfg</I> styles.
			</P>
			<P>The <I>id</I>, <I>mol</I>, <I>type</I>, <I>mass</I>, <I>vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>,
			<I>fz</I>, <I>q</I> attributes are self-explanatory.
			</P>
			<P><I>Id</I> is the atom ID. <I>Mol</I> is the molecule ID, included in the data
			file for molecular systems. <I>Type</I> is the atom type. <I>Mass</I> is the
			atom mass. <I>Vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, and <I>q</I> are components
			of atom velocity and force and atomic charge.
			</P>
			<P>There are several options for outputting atom coordinates. The <I>x</I>,
			<I>y</I>, <I>z</I> attributes write atom coordinates "unscaled", in the
			appropriate distance <A HREF = "units.html">units</A> (Angstroms, sigma, etc). Use
			<I>xs</I>, <I>ys</I>, <I>zs</I> if you want the coordinates "scaled" to the box size,
			so that each value is 0.0 to 1.0. If the simluation box is triclinic
			(tilted), then all atom coords will still be between 0.0 and 1.0. Use
			<I>xu</I>, <I>yu</I>, <I>zu</I> if you want the coordinates "unwrapped" by the image
			flags for each atom. Unwrapped means that if the atom has passed thru
			a periodic boundary one or more times, the value is printed for what
			the coordinate would be if it had not been wrapped back into the
			periodic box. Note that using <I>xu</I>, <I>yu</I>, <I>zu</I> means that the
			coordinate values may be far outside the box bounds printed with the
			snapshot. The image flags can be printed directly using the <I>ix</I>,
			<I>iy</I>, <I>iz</I> attributes. The <A HREF = "dump_modify.html">dump_modify</A> command
			describes in more detail what is meant by scaled vs unscaled
			coordinates and the image flags.
			</P>
			<P>The <I>mux</I>, <I>muy</I>, <I>muz</I> attributes are specific to dipolar systems
			defined with an atom style of <I>dipole</I>. They give the orientation of
			the atom's point dipole moment.
			</P>
			<P>The <I>radius</I> attribute is specific to extended spherical particles
			that have a finite size, such as granular particles defined with
			an atom style of <I>granular</I>.
			</P>
			<P>The <I>omegax</I>, <I>omegay</I>, and <I>omegaz</I> attributes are specific to extended
			spherical or aspherical particles that have an angular velocity. Only
			certain atom styles, such as <I>granular</I> or <I>dipole</I> define this
			quantity.
			</P>
			<P>The <I>angmomx</I>, <I>angmomy</I>, and <I>angmomz</I> attributes are specific to
			extended aspherical particles that have an angular momentum. Only
			the <I>ellipsoid</I> atom style defines this quantity.
			</P>
			<P>The <I>quatw</I>, <I>quati</I>, <I>quatj</I>, <I>quatk</I> attributes are for aspherical
			particles defined with an atom style of <I>ellipsoid</I>. They are the
			components of the quaternion that defines the orientation of the
			particle.
			</P>
			<P>The <I>tqx</I>, <I>tqy</I>, <I>tqz</I> attributes are for extended spherical or
			aspherical particles that can sustain a rotational torque due
			to interactions with other particles.
			</P>
			<P>The <I>spin</I>, <I>eradius</I>, <I>ervel</I>, and <I>erforce</I> attributes are for
			particles that represent nuclei and electrons modeled with the
			electronic force field (EFF). See <A HREF = "atom_style.html">atom_style
			electron</A> and <A HREF = "pair_eff.html">pair_style eff</A> for more
			details.
			</P>
			<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow per-atom vectors or arrays
			calculated by a <A HREF = "compute.html">compute</A> to be output. The ID in the
			attribute should be replaced by the actual ID of the compute that has
			been defined previously in the input script. See the
			<A HREF = "compute.html">compute</A> command for details. There are computes for
			calculating the per-atom energy, stress, centro-symmetry parameter,
			and coordination number of individual atoms.
			</P>
			<P>Note that computes which calculate global or local quantities, as
			opposed to per-atom quantities, cannot be output in a dump custom
			command. Instead, global quantities can be output by the
			<A HREF = "thermo_style.html">thermo_style custom</A> command, and local quantities
			can be output by the dump local command.
			</P>
			<P>If <I>c_ID</I> is used as a attribute, then the per-atom vector calculated
			by the compute is printed. If <I>c_ID[N]</I> is used, then N must be in
			the range from 1-M, which will print the Nth column of the M-length
			per-atom array calculated by the compute.
			</P>
			<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow vector or array per-atom
			quantities calculated by a <A HREF = "fix.html">fix</A> to be output. The ID in the
			attribute should be replaced by the actual ID of the fix that has been
			defined previously in the input script. The <A HREF = "fix_ave_atom.html">fix
			ave/atom</A> command is one that calculates per-atom
			quantities. Since it can time-average per-atom quantities produced by
			any <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or atom-style
			<A HREF = "variable.html">variable</A>, this allows those time-averaged results to
			be written to a dump file.
			</P>
			<P>If <I>f_ID</I> is used as a attribute, then the per-atom vector calculated
			by the fix is printed. If <I>f_ID[N]</I> is used, then N must be in the
			range from 1-M, which will print the Nth column of the M-length
			per-atom array calculated by the fix.
			</P>
			<P>The <I>v_name</I> attribute allows per-atom vectors calculated by a
			<A HREF = "variable.html">variable</A> to be output. The name in the attribute
			should be replaced by the actual name of the variable that has been
			defined previously in the input script. Only an atom-style variable
			can be referenced, since it is the only style that generates per-atom
			values. Variables of style <I>atom</I> can reference individual atom
			attributes, per-atom atom attributes, thermodynamic keywords, or
			invoke other computes, fixes, or variables when they are evaluated, so
			this is a very general means of creating quantities to output to a
			dump file.
			</P>
			<P>See <A HREF = "Section_modify.html">this section</A> of the manual for information
			on how to add new compute and fix styles to LAMMPS to calculate
			per-atom quantities which could then be output into dump files.
			</P>
			<HR>

			<P><B>Restrictions:</B>
			</P>
			<P>To write gzipped dump files, you must compile LAMMPS with the
			-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#2_2">Making LAMMPS</A>
			section of the documentation.
			</P>
			<P>The <I>xtc</I> style is part of the "xtc" package. It is only enabled if
			LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
			LAMMPS</A> section for more info. This is because
			some machines may not support the low-level XDR data format that XTC
			files are written with, which will result in a compile-time error when
			a low-level include file is not found. Putting this style in a package
			makes it easy to exclude from a LAMMPS build for those machines.
			However, the XTC package also includes two compatibility header files
			and associated functions, which should be a suitable substitute on
			machines that do not have the appropriate native header files. This
			option can be invoked at build time by adding -DLAMMPS_XDR to the
			CCFLAGS variable in the appropriate low-level Makefile,
			e.g. src/MAKE/Makefile.foo. This compatibility mode has been tested
			successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L machines and
			should also work on IBM BG/P, and Windows XP/Vista/7 machines.
			</P>
			<P><B>Related commands:</B>
			</P>
			<P><A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "undump.html">undump</A>
			</P>
			<P><B>Default:</B> none
			</P>
			</HTML>

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