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f_ID[N] = Nth column of local array calculated by a fix with ID
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<PRE> <I>custom</I> of <I>custom/mpiio</I> args = list of atom attributes
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possible attributes = id, mol, type, element, mass,
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possible attributes = id, mol, proc, procp1, type, element, mass,
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x, y, z, xs, ys, zs, xu, yu, zu,
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xsu, ysu, zsu, ix, iy, iz,
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vx, vy, vz, fx, fy, fz,
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q, mux, muy, muz, mu,
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radius, diameter, omegax, omegay, omegaz,
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angmomx, angmomy, angmomz, tqx, tqy, tqz,
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spin, eradius, ervel, erforce,
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c_ID, c_ID[N], f_ID, f_ID[N], v_name
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proc = ID of processor that owns atom
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procp1 = ID+1 of processor that owns atom
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element = name of atom element, as defined by <A HREF = "dump_modify.html">dump_modify</A> command
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omegax,omegay,omegaz = angular velocity of spherical particle
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angmomx,angmomy,angmomz = angular momentum of aspherical particle
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tqx,tqy,tqz = torque on finite-size particles
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eradius = electron radius
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ervel = electron radial velocity
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erforce = electron radial force
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c_ID = per-atom vector calculated by a compute with ID
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c_ID[N] = Nth column of per-atom array calculated by a compute with ID
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f_ID = per-atom vector calculated by a fix with ID
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f_ID[N] = Nth column of per-atom array calculated by a fix with ID
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v_name = per-atom vector calculated by an atom-style variable with name
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v_name = per-atom vector calculated by an atom-style variable with name
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d_name = per-atom floating point vector with name, managed by fix property/atom
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i_name = per-atom integer vector with name, managed by fix property/atom
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dump 4b flow custom 100 dump.%.myforce id type c_myF[3] v_ke
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dump 2 inner cfg 10 dump.snap.*.cfg mass type xs ys zs vx vy vz
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dump snap all cfg 100 dump.config.*.cfg mass type xs ys zs id type c_Stress[2]
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dump 1 all xtc 1000 file.xtc
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dump e_data all custom 100 dump.eff id type x y z spin eradius fx fy fz eforce
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dump 1 all xtc 1000 file.xtc
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<P><B>Description:</B>
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atom ID is on by default. See the <A HREF = "dump_modify.html">dump_modify</A> doc
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page for details.
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<P>As explained below, the <I>atom/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I>
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styles are identical in command syntax and in the format of the dump
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files they create, to the corresponding styles without "mpiio", except
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the single dump file they produce is written in parallel via the
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MPI-IO library. For the remainder of this doc page, you should thus
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consider the <I>atom</I> and <I>atom/mpiio</I> styles (etc) to be
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inter-changeable. The one exception is how the filename is specified
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for the MPI-IO styles, as explained below.
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<P>As explained below, the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and
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<I>xyz/mpiio</I> styles are identical in command syntax and in the format
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of the dump files they create, to the corresponding styles without
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"mpiio", except the single dump file they produce is written in
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parallel via the MPI-IO library. For the remainder of this doc page,
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you should thus consider the <I>atom</I> and <I>atom/mpiio</I> styles (etc) to
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be inter-changeable. The one exception is how the filename is
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specified for the MPI-IO styles, as explained below.
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<P>Note that using the "*" and "%" characters together can produce a
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large number of small dump files!
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<P>For the <I>atom/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I> styles, a single
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dump file is written in parallel via the MPI-IO library, which is part
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of the MPI standard for versions 2.0 and above. Using MPI-IO requires
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two steps. First, build LAMMPS with its MPIIO package installed, e.g.
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<P>For the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I>
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styles, a single dump file is written in parallel via the MPI-IO
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library, which is part of the MPI standard for versions 2.0 and above.
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Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO
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package installed, e.g.
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<PRE>make yes-mpiio # installs the MPIIO package
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make g++ # build LAMMPS for your platform
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<P>This section explains the atom attributes that can be specified as
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part of the <I>custom</I> and <I>cfg</I> styles.
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<P>The <I>id</I>, <I>mol</I>, <I>type</I>, <I>element</I>, <I>mass</I>, <I>vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>,
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<I>fz</I>, <I>q</I> attributes are self-explanatory.
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<P>The <I>id</I>, <I>mol</I>, <I>proc</I>, <I>procp1</I>, <I>type</I>, <I>element</I>, <I>mass</I>, <I>vx</I>,
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<I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, <I>q</I> attributes are self-explanatory.
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<P><I>Id</I> is the atom ID. <I>Mol</I> is the molecule ID, included in the data
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file for molecular systems. <I>Type</I> is the atom type. <I>Element</I> is
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typically the chemical name of an element, which you must assign to
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each type via the <A HREF = "dump_modify.html">dump_modify element</A> command.
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More generally, it can be any string you wish to associated with an
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atom type. <I>Mass</I> is the atom mass. <I>Vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>,
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<I>fz</I>, and <I>q</I> are components of atom velocity and force and atomic
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file for molecular systems. <I>Proc</I> is the ID of the processor (0 to
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Nprocs-1) that currently owns the atom. <I>Procp1</I> is the proc ID+1,
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which can be convenient in place of a <I>type</I> attribute (1 to Ntypes)
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for coloring atoms in a visualization program. <I>Type</I> is the atom
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type (1 to Ntypes). <I>Element</I> is typically the chemical name of an
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element, which you must assign to each type via the <A HREF = "dump_modify.html">dump_modify
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element</A> command. More generally, it can be any
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string you wish to associated with an atom type. <I>Mass</I> is the atom
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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
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atom velocity and force and atomic charge.
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<P>There are several options for outputting atom coordinates. The <I>x</I>,
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<I>y</I>, <I>z</I> attributes write atom coordinates "unscaled", in the
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can sustain a rotational torque due to interactions with other
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<P>The <I>spin</I>, <I>eradius</I>, <I>ervel</I>, and <I>erforce</I> attributes are for
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particles that represent nuclei and electrons modeled with the
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electronic force field (EFF). See <A HREF = "atom_style.html">atom_style
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electron</A> and <A HREF = "pair_eff.html">pair_style eff</A> for more
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<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow per-atom vectors or arrays
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calculated by a <A HREF = "compute.html">compute</A> to be output. The ID in the
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531
attribute should be replaced by the actual ID of the compute that has
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this is a very general means of creating quantities to output to a
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<P>The <I>d_name</I> and <I>i_name</I> attributes allow to output custom per atom
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floating point or integer properties that are managed by
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<A HREF = "fix_property_atom.html">fix property/atom</A>.
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<P>See <A HREF = "Section_modify.html">Section_modify</A> of the manual for information
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on how to add new compute and fix styles to LAMMPS to calculate
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per-atom quantities which could then be output into dump files.
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-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
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LAMMPS</A> section of the documentation.
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<P>The <I>atom/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I> styles are part of
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the MPIIO package. They are only enabled if LAMMPS was built with
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that package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
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section for more info.
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<P>The <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I> styles
591
are part of the MPIIO package. They are only enabled if LAMMPS was
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built with that package. See the <A HREF = "Section_start.html#start_3">Making
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LAMMPS</A> section for more info.
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<P>The <I>xtc</I> style is part of the XTC package. It is only enabled if
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LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making