jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-07-29 23:28:49 +00:00
parent e1adfe9db5
commit cca9c603ea
2 changed files with 26 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
doc/dump.html
View File

@ -57,7 +57,7 @@
f_ID[N] = Nth column of local array calculated by a fix with ID
</PRE>
<PRE> <I>custom</I> of <I>custom/mpiio</I> args = list of atom attributes
possible attributes = id, mol, type, element, mass,
possible attributes = id, mol, proc, procp1, type, element, mass,
x, y, z, xs, ys, zs, xu, yu, zu,
xsu, ysu, zsu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
@ -69,6 +69,7 @@
<PRE> id = atom ID
mol = molecule ID
proc = ID of processor that owns atom
procp1 = ID+1 of processor that owns atom
type = atom type
element = name of atom element, as defined by <A HREF = "dump_modify.html">dump_modify</A> command
mass = atom mass
@ -460,18 +461,20 @@ dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2]
<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>proc</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>, <I>fz</I>, <I>q</I> attributes are self-explanatory.
<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>,
<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>Proc</I> is the ID of the processor (0 to
Nprocs-1) that currently owns the atom. <I>Type</I> is the atom type.
<I>Element</I> is typically the chemical name of an element, which you must
assign to each type via the <A HREF = "dump_modify.html">dump_modify element</A>
command. More generally, it can be any string you wish to associated
with an 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.
Nprocs-1) that currently owns the atom. <I>Procp1</I> is the proc ID+1,
which can be convenient in place of a <I>type</I> attribute (1 to Ntypes)
for coloring atoms in a visualization program. <I>Type</I> is the atom
type (1 to Ntypes). <I>Element</I> is typically the chemical name of an
element, which you must assign to each type via the <A HREF = "dump_modify.html">dump_modify
element</A> command. More generally, it can be any
string you wish to associated with an 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

23
doc/dump.txt
View File

@ -44,7 +44,7 @@ args = list of arguments for a particular style :l
f_ID\[N\] = Nth column of local array calculated by a fix with ID :pre
{custom} of {custom/mpiio} args = list of atom attributes
possible attributes = id, mol, type, element, mass,
possible attributes = id, mol, proc, procp1, type, element, mass,
x, y, z, xs, ys, zs, xu, yu, zu,
xsu, ysu, zsu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
@ -56,6 +56,7 @@ args = list of arguments for a particular style :l
id = atom ID
mol = molecule ID
proc = ID of processor that owns atom
procp1 = ID+1 of processor that owns atom
type = atom type
element = name of atom element, as defined by "dump_modify"_dump_modify.html command
mass = atom mass
@ -446,18 +447,20 @@ dump 1 all local 1000 tmp.dump index c_1\[1\] c_1\[2\] c_1\[3\] c_2\[1\] c_2\[2\
This section explains the atom attributes that can be specified as
part of the {custom} and {cfg} styles.
The {id}, {mol}, {proc}, {type}, {element}, {mass}, {vx}, {vy}, {vz},
{fx}, {fy}, {fz}, {q} attributes are self-explanatory.
The {id}, {mol}, {proc}, {procp1}, {type}, {element}, {mass}, {vx},
{vy}, {vz}, {fx}, {fy}, {fz}, {q} attributes are self-explanatory.
{Id} is the atom ID. {Mol} is the molecule ID, included in the data
file for molecular systems. {Proc} is the ID of the processor (0 to
Nprocs-1) that currently owns the atom. {Type} is the atom type.
{Element} is typically the chemical name of an element, which you must
assign to each type via the "dump_modify element"_dump_modify.html
command. More generally, it can be any string you wish to associated
with an atom type. {Mass} is the atom mass. {Vx}, {vy}, {vz}, {fx},
{fy}, {fz}, and {q} are components of atom velocity and force and
atomic charge.
Nprocs-1) that currently owns the atom. {Procp1} is the proc ID+1,
which can be convenient in place of a {type} attribute (1 to Ntypes)
for coloring atoms in a visualization program. {Type} is the atom
type (1 to Ntypes). {Element} is typically the chemical name of an
element, which you must assign to each type via the "dump_modify
element"_dump_modify.html command. More generally, it can be any
string you wish to associated with an atom type. {Mass} is the atom
mass. {Vx}, {vy}, {vz}, {fx}, {fy}, {fz}, and {q} are components of
atom velocity and force and atomic charge.
There are several options for outputting atom coordinates. The {x},
{y}, {z} attributes write atom coordinates "unscaled", in the