git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10593 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2013-08-19 16:49:20 +00:00
parent 62df2d920e
commit e5cc3c02e8
4 changed files with 24 additions and 32 deletions

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@ -15,7 +15,7 @@
</P> </P>
<P>print string keyword value:pre <P>print string keyword value:pre
</P> </P>
<LI>string = text string to print, which may contain variables <UL><LI>string = text string to print, which may contain variables
<LI>zero or more keyword/value pairs may be appended <LI>zero or more keyword/value pairs may be appended
@ -37,19 +37,18 @@ print 'The system volume is now $v'
<P><B>Description:</B> <P><B>Description:</B>
</P> </P>
<P>Print a text string to the screen and logfile. One line of output is <P>Print a text string to the screen and logfile. One line of output is
generated. The text string must be a single argument, so generated. The text string must be a single argument, so it should be
it should be enclosed in double quotes if it is more than one word. enclosed in double quotes if it is more than one word. If it contains
If it contains variables, they will be evaluated and variables, they will be evaluated and their current values printed.
their current values printed.
</P> </P>
<P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to <P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
which the output will be written. If <I>file</I> is which the output will be written. If <I>file</I> is used, then the
used, then the filename is overwritten if it already exists. If filename is overwritten if it already exists. If <I>append</I> is used,
<I>append</I> is used, then the filename is appended to if it already then the filename is appended to if it already exists, or created if
exists, or created if it does not exist. it does not exist.
</P> </P>
<P>If the <I>screen</I> keyword is used, output to the screen and <P>If the <I>screen</I> keyword is used, output to the screen and logfile can
logfile can be turned on or off as desired. be turned on or off as desired.
</P> </P>
<P>If you want the print command to be executed multiple times (with <P>If you want the print command to be executed multiple times (with
changing variable values), there are 3 options. First, consider using changing variable values), there are 3 options. First, consider using
@ -76,6 +75,6 @@ thermodynamic properties, global values calculated by a
</P> </P>
<P><B>Default:</B> <P><B>Default:</B>
</P> </P>
<P>The option defaults are no file output, and screen = yes. <P>The option defaults are no file output and screen = yes.
</P> </P>
</HTML> </HTML>

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@ -12,7 +12,7 @@ print command :h3
print string keyword value:pre print string keyword value:pre
string = text string to print, which may contain variables :l string = text string to print, which may contain variables :ulb,l
zero or more keyword/value pairs may be appended :l zero or more keyword/value pairs may be appended :l
keyword = {file} or {append} or {screen} :l keyword = {file} or {append} or {screen} :l
{file} value = filename {file} value = filename
@ -30,19 +30,18 @@ print 'The system volume is now $v' :pre
[Description:] [Description:]
Print a text string to the screen and logfile. One line of output is Print a text string to the screen and logfile. One line of output is
generated. The text string must be a single argument, so generated. The text string must be a single argument, so it should be
it should be enclosed in double quotes if it is more than one word. enclosed in double quotes if it is more than one word. If it contains
If it contains variables, they will be evaluated and variables, they will be evaluated and their current values printed.
their current values printed.
If the {file} or {append} keyword is used, a filename is specified to If the {file} or {append} keyword is used, a filename is specified to
which the output will be written. If {file} is which the output will be written. If {file} is used, then the
used, then the filename is overwritten if it already exists. If filename is overwritten if it already exists. If {append} is used,
{append} is used, then the filename is appended to if it already then the filename is appended to if it already exists, or created if
exists, or created if it does not exist. it does not exist.
If the {screen} keyword is used, output to the screen and If the {screen} keyword is used, output to the screen and logfile can
logfile can be turned on or off as desired. be turned on or off as desired.
If you want the print command to be executed multiple times (with If you want the print command to be executed multiple times (with
changing variable values), there are 3 options. First, consider using changing variable values), there are 3 options. First, consider using
@ -69,5 +68,5 @@ thermodynamic properties, global values calculated by a
[Default:] [Default:]
The option defaults are no file output, and screen = yes. The option defaults are no file output and screen = yes.

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@ -60,6 +60,7 @@
elong = long-range kspace energy elong = long-range kspace energy
etail = VanderWaal energy long-range tail correction etail = VanderWaal energy long-range tail correction
vol = volume vol = volume
density = mass density of system
lx,ly,lz = box lengths in x,y,z lx,ly,lz = box lengths in x,y,z
xlo,xhi,ylo,yhi,zlo,zhi = box boundaries xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
@ -69,7 +70,6 @@
fnorm = length of force vector for all atoms fnorm = length of force vector for all atoms
cella,cellb,cellc = periodic cell lattice constants a,b,c cella,cellb,cellc = periodic cell lattice constants a,b,c
cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
density = mass density of system
c_ID = global scalar value calculated by a compute with ID c_ID = global scalar value calculated by a compute with ID
c_ID[I] = Ith component of global vector calculated by a compute with ID c_ID[I] = Ith component of global vector calculated by a compute with ID
c_ID[I][J] = I,J component of global array calculated by a compute with ID c_ID[I][J] = I,J component of global array calculated by a compute with ID
@ -252,9 +252,6 @@ description of triclinic periodic cells, including a precise defintion
of these quantities in terms of the internal LAMMPS cell dimensions of these quantities in terms of the internal LAMMPS cell dimensions
<I>lx</I>, <I>ly</I>, <I>lz</I>, <I>yz</I>, <I>xz</I>, <I>xy</I>. <I>lx</I>, <I>ly</I>, <I>lz</I>, <I>yz</I>, <I>xz</I>, <I>xy</I>.
</P> </P>
<P>The keyword <I>density</I> gives the mass density of the system in density
<A HREF = "units.html">units</A>.
</P>
<HR> <HR>
<P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global <P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global

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@ -55,6 +55,7 @@ args = list of arguments for a particular style :l
elong = long-range kspace energy elong = long-range kspace energy
etail = VanderWaal energy long-range tail correction etail = VanderWaal energy long-range tail correction
vol = volume vol = volume
density = mass density of system
lx,ly,lz = box lengths in x,y,z lx,ly,lz = box lengths in x,y,z
xlo,xhi,ylo,yhi,zlo,zhi = box boundaries xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
@ -64,7 +65,6 @@ args = list of arguments for a particular style :l
fnorm = length of force vector for all atoms fnorm = length of force vector for all atoms
cella,cellb,cellc = periodic cell lattice constants a,b,c cella,cellb,cellc = periodic cell lattice constants a,b,c
cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
density = mass density of system
c_ID = global scalar value calculated by a compute with ID c_ID = global scalar value calculated by a compute with ID
c_ID\[I\] = Ith component of global vector calculated by a compute with ID c_ID\[I\] = Ith component of global vector calculated by a compute with ID
c_ID\[I\]\[J\] = I,J component of global array calculated by a compute with ID c_ID\[I\]\[J\] = I,J component of global array calculated by a compute with ID
@ -246,9 +246,6 @@ description of triclinic periodic cells, including a precise defintion
of these quantities in terms of the internal LAMMPS cell dimensions of these quantities in terms of the internal LAMMPS cell dimensions
{lx}, {ly}, {lz}, {yz}, {xz}, {xy}. {lx}, {ly}, {lz}, {yz}, {xz}, {xy}.
The keyword {density} gives the mass density of the system in density
"units"_units.html.
:line :line
The {c_ID} and {c_ID\[I\]} and {c_ID\[I\]\[J\]} keywords allow global The {c_ID} and {c_ID\[I\]} and {c_ID\[I\]\[J\]} keywords allow global