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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2731 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2009-04-06 20:34:43 +00:00
parent 89b7c3a351
commit e04c4fff7f
2 changed files with 34 additions and 36 deletions
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35
doc/fix_ttm.html
View File

@ -13,7 +13,7 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID ttm seed e_specific_heat e_density e_thermal_conductivity gamma_p gamma_s v_0 nxnodes nynodes nznodes T_infile N T_outfile
<PRE>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>ttm = style name of this fix command
@ -24,9 +24,9 @@
<LI>gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
<LI>gamma_s = friction coefficient due to electronic stopping (mass/time units)
<LI>v_0 = electronic stopping critical velocity (velocity units)
<LI>nxnodes = number of thermal solve grid points in the x-direction (positive integer)
<LI>nynodes = number of thermal solve grid points in the y-direction (positive integer)
<LI>nznodes = number of thermal solve grid points in the z-direction (positive integer)
<LI>Nx = number of thermal solve grid points in the x-direction (positive integer)
<LI>Ny = number of thermal solve grid points in the y-direction (positive integer)
<LI>Nz = number of thermal solve grid points in the z-direction (positive integer)
<LI>T_infile = filename to read initial electronic temperature from
<LI>N = dump TTM temperatures every this many timesteps, 0 = no dump
<LI>T_outfile = filename to write TTM temperatures to (only needed if N > 0)
@ -109,10 +109,10 @@ subsystem.
<P>The initial electronic temperature input file, <I>T_infile</I>, is a text
file LAMMPS reads in with no header and with four numeric columns
(ix,iy,iz,Temp) and with a number of rows equal to the number of
user-specified grid points (nxnodes*nynodes*nznodes). The ix,iy,iz
are node indices from 0 to nxnodes-1, etc. For example, the initial
electronic temperatures on a 1 by 2 by 3 grid could be specified in a
<I>T_infile</I> as follows:
user-specified grid points (Nx by Ny by Nz). The ix,iy,iz are node
indices from 0 to nxnodes-1, etc. For example, the initial electronic
temperatures on a 1 by 2 by 3 grid could be specified in a <I>T_infile</I>
as follows:
</P>
<PRE>0 0 0 1.0
0 0 1 1.0
@ -121,11 +121,10 @@ electronic temperatures on a 1 by 2 by 3 grid could be specified in a
0 1 1 2.0
0 1 2 2.0
</PRE>
<P>where the electronic temperatures along the nynodes=0 plane have been
set to 1.0, and the electronic temperatures along the nynodes=1 plane
have been set to 2.0. The order of lines in this file is unimportant.
If all the nodal values are not specified, LAMMPS will generate an
error.
<P>where the electronic temperatures along the y=0 plane have been set to
1.0, and the electronic temperatures along the y=1 plane have been set
to 2.0. The order of lines in this file is no important. If all the
nodal values are not specified, LAMMPS will generate an error.
</P>
<P>The temperature output file, <I>T_oufile</I>, is created and written by
this fix. Temperatures for both the electronic and atomic subsystems
@ -133,11 +132,11 @@ at every node and every N timesteps are output. If N is specified as
zero, no output is generated, and no output filename is needed. The
format of the output is as follows. One long line is written every
output timestep. The timestep itself is given in the first column.
The next nxnodes*nynodes*nznodes columns contain the temperatures for
the atomic subsystem, and the final nxnodes*nynodes*nznodes columns
contain the temperatures for the electronic subsystem. The ordering
of the nxnodes*nynodes*nznodes columns is with the z index varing
fastest, y the next fastest, and x the slowest.
The next Nx*Ny*Nz columns contain the temperatures for the atomic
subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
the electronic subsystem. The ordering of the Nx*Ny*Nz columns is
with the z index varing fastest, y the next fastest, and x the
slowest.
</P>
<P>This fix does not change the coordinates of its atoms; it only scales
their velocities. Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix

35
doc/fix_ttm.txt
View File

@ -10,7 +10,7 @@ fix ttm command :h3
[Syntax:]
fix ID group-ID ttm seed e_specific_heat e_density e_thermal_conductivity gamma_p gamma_s v_0 nxnodes nynodes nznodes T_infile N T_outfile :pre
fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile :pre
ID, group-ID are documented in "fix"_fix.html command
ttm = style name of this fix command
@ -21,9 +21,9 @@ kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) un
gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
gamma_s = friction coefficient due to electronic stopping (mass/time units)
v_0 = electronic stopping critical velocity (velocity units)
nxnodes = number of thermal solve grid points in the x-direction (positive integer)
nynodes = number of thermal solve grid points in the y-direction (positive integer)
nznodes = number of thermal solve grid points in the z-direction (positive integer)
Nx = number of thermal solve grid points in the x-direction (positive integer)
Ny = number of thermal solve grid points in the y-direction (positive integer)
Nz = number of thermal solve grid points in the z-direction (positive integer)
T_infile = filename to read initial electronic temperature from
N = dump TTM temperatures every this many timesteps, 0 = no dump
T_outfile = filename to write TTM temperatures to (only needed if N > 0) :ul
@ -106,10 +106,10 @@ subsystem.
The initial electronic temperature input file, {T_infile}, is a text
file LAMMPS reads in with no header and with four numeric columns
(ix,iy,iz,Temp) and with a number of rows equal to the number of
user-specified grid points (nxnodes*nynodes*nznodes). The ix,iy,iz
are node indices from 0 to nxnodes-1, etc. For example, the initial
electronic temperatures on a 1 by 2 by 3 grid could be specified in a
{T_infile} as follows:
user-specified grid points (Nx by Ny by Nz). The ix,iy,iz are node
indices from 0 to nxnodes-1, etc. For example, the initial electronic
temperatures on a 1 by 2 by 3 grid could be specified in a {T_infile}
as follows:
0 0 0 1.0
0 0 1 1.0
@ -118,11 +118,10 @@ electronic temperatures on a 1 by 2 by 3 grid could be specified in a
0 1 1 2.0
0 1 2 2.0 :pre
where the electronic temperatures along the nynodes=0 plane have been
set to 1.0, and the electronic temperatures along the nynodes=1 plane
have been set to 2.0. The order of lines in this file is unimportant.
If all the nodal values are not specified, LAMMPS will generate an
error.
where the electronic temperatures along the y=0 plane have been set to
1.0, and the electronic temperatures along the y=1 plane have been set
to 2.0. The order of lines in this file is no important. If all the
nodal values are not specified, LAMMPS will generate an error.
The temperature output file, {T_oufile}, is created and written by
this fix. Temperatures for both the electronic and atomic subsystems
@ -130,11 +129,11 @@ at every node and every N timesteps are output. If N is specified as
zero, no output is generated, and no output filename is needed. The
format of the output is as follows. One long line is written every
output timestep. The timestep itself is given in the first column.
The next nxnodes*nynodes*nznodes columns contain the temperatures for
the atomic subsystem, and the final nxnodes*nynodes*nznodes columns
contain the temperatures for the electronic subsystem. The ordering
of the nxnodes*nynodes*nznodes columns is with the z index varing
fastest, y the next fastest, and x the slowest.
The next Nx*Ny*Nz columns contain the temperatures for the atomic
subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
the electronic subsystem. The ordering of the Nx*Ny*Nz columns is
with the z index varing fastest, y the next fastest, and x the
slowest.
This fix does not change the coordinates of its atoms; it only scales
their velocities. Thus a time integration fix (e.g. "fix