git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2712 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-04-01 22:25:09 +00:00
parent 86b3f60494
commit bf08ca8970
4 changed files with 20 additions and 22 deletions

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@ -58,9 +58,9 @@ temperature is correctly normalized.
</P>
<P>The <I>thermo</I> keyword determines whether the potential energy
contribution calculated by some <A HREF = "fix.html">fixes</A> is added to the
potential energy calculated by the compute. Only the compute of style
<I>pe</I> uses this option. See the doc pages for <A HREF = "fix.html">individual
fixes</A> for details.
potential energy calculated by the compute. Currently, only the
compute of style <I>pe</I> uses this option. See the doc pages for
<A HREF = "fix.html">individual fixes</A> for details.
</P>
<P><B>Restrictions:</B> none
</P>

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@ -51,9 +51,9 @@ temperature is correctly normalized.
The {thermo} keyword determines whether the potential energy
contribution calculated by some "fixes"_fix.html is added to the
potential energy calculated by the compute. Only the compute of style
{pe} uses this option. See the doc pages for "individual
fixes"_fix.html for details.
potential energy calculated by the compute. Currently, only the
compute of style {pe} uses this option. See the doc pages for
"individual fixes"_fix.html for details.
[Restrictions:] none

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@ -105,9 +105,8 @@ f_ID keyword and accessing a fix that does time-averaging such as the
<P>Options invoked by the <A HREF = "thermo_modify.html">thermo_modify</A> command can
be used to set the one- or multi-line format of the print-out, the
normalization of thermodynamic output (total values versus per-atom
values for "extensive quantities, meaning ones which scale with the
number of atoms in the system), and the numeric precision of each
printed value.
values for extensive quantities (ones which scale with the number of
atoms in the system), and the numeric precision of each printed value.
</P>
<P>IMPORTANT NOTE: When you use a "thermo_style" command, all
thermodynamic settings are restored to their default values, including
@ -119,8 +118,8 @@ use the thermo_modify command after it.
<P>Several of the thermodynamic quantities require a temperature to be
computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By
default this is done by using the "thermo_temp" compute which is
created when LAMMPS starts up, as if this command had been issued:
default this is done by using a <I>temperature</I> compute which is created
when LAMMPS starts up, as if this command had been issued:
</P>
<PRE>compute thermo_temp all temp
</PRE>
@ -135,7 +134,7 @@ This is done via the <A HREF = "thermo_modify.html">thermo_modify</A> command.
</P>
<P>Several of the thermodynamic quantities require a pressure to be
computed: "press", "enthalpy", "pxx", etc. By default this is done by
using the pressure compute which is created when LAMMPS starts up, as
using a <I>pressure</I> compute which is created when LAMMPS starts up, as
if this command had been issued:
</P>
<PRE>compute thermo_press all pressure thermo_temp
@ -150,8 +149,8 @@ that requires a pressure. This is done via the
<A HREF = "thermo_modify.html">thermo_modify</A> command.
</P>
<P>Several of the thermodynamic quantities require a potential energy to
be computed: "pe", "etotal", "ebond", etc. This is done by using the
"thermo_pe" compute which is created when LAMMPS starts up, as if this
be computed: "pe", "etotal", "ebond", etc. This is done by using a
<I>pe</I> compute which is created when LAMMPS starts up, as if this
command had been issued:
</P>
<PRE>compute thermo_pe all pe

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@ -99,9 +99,8 @@ f_ID keyword and accessing a fix that does time-averaging such as the
Options invoked by the "thermo_modify"_thermo_modify.html command can
be used to set the one- or multi-line format of the print-out, the
normalization of thermodynamic output (total values versus per-atom
values for "extensive quantities, meaning ones which scale with the
number of atoms in the system), and the numeric precision of each
printed value.
values for extensive quantities (ones which scale with the number of
atoms in the system), and the numeric precision of each printed value.
IMPORTANT NOTE: When you use a "thermo_style" command, all
thermodynamic settings are restored to their default values, including
@ -113,8 +112,8 @@ use the thermo_modify command after it.
Several of the thermodynamic quantities require a temperature to be
computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By
default this is done by using the "thermo_temp" compute which is
created when LAMMPS starts up, as if this command had been issued:
default this is done by using a {temperature} compute which is created
when LAMMPS starts up, as if this command had been issued:
compute thermo_temp all temp :pre
@ -129,7 +128,7 @@ This is done via the "thermo_modify"_thermo_modify.html command.
Several of the thermodynamic quantities require a pressure to be
computed: "press", "enthalpy", "pxx", etc. By default this is done by
using the pressure compute which is created when LAMMPS starts up, as
using a {pressure} compute which is created when LAMMPS starts up, as
if this command had been issued:
compute thermo_press all pressure thermo_temp :pre
@ -144,8 +143,8 @@ that requires a pressure. This is done via the
"thermo_modify"_thermo_modify.html command.
Several of the thermodynamic quantities require a potential energy to
be computed: "pe", "etotal", "ebond", etc. This is done by using the
"thermo_pe" compute which is created when LAMMPS starts up, as if this
be computed: "pe", "etotal", "ebond", etc. This is done by using a
{pe} compute which is created when LAMMPS starts up, as if this
command had been issued:
compute thermo_pe all pe :pre