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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2712 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -58,9 +58,9 @@ temperature is correctly normalized.
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</P>
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<P>The <I>thermo</I> keyword determines whether the potential energy
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contribution calculated by some <A HREF = "fix.html">fixes</A> is added to the
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potential energy calculated by the compute. Only the compute of style
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<I>pe</I> uses this option. See the doc pages for <A HREF = "fix.html">individual
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fixes</A> for details.
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potential energy calculated by the compute. Currently, only the
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compute of style <I>pe</I> uses this option. See the doc pages for
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<A HREF = "fix.html">individual fixes</A> for details.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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@ -51,9 +51,9 @@ temperature is correctly normalized.
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The {thermo} keyword determines whether the potential energy
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contribution calculated by some "fixes"_fix.html is added to the
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potential energy calculated by the compute. Only the compute of style
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{pe} uses this option. See the doc pages for "individual
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fixes"_fix.html for details.
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potential energy calculated by the compute. Currently, only the
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compute of style {pe} uses this option. See the doc pages for
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"individual fixes"_fix.html for details.
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[Restrictions:] none
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@ -105,9 +105,8 @@ f_ID keyword and accessing a fix that does time-averaging such as the
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<P>Options invoked by the <A HREF = "thermo_modify.html">thermo_modify</A> command can
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be used to set the one- or multi-line format of the print-out, the
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normalization of thermodynamic output (total values versus per-atom
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values for "extensive quantities, meaning ones which scale with the
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number of atoms in the system), and the numeric precision of each
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printed value.
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values for extensive quantities (ones which scale with the number of
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atoms in the system), and the numeric precision of each printed value.
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</P>
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<P>IMPORTANT NOTE: When you use a "thermo_style" command, all
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thermodynamic settings are restored to their default values, including
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@ -119,8 +118,8 @@ use the thermo_modify command after it.
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<P>Several of the thermodynamic quantities require a temperature to be
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computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By
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default this is done by using the "thermo_temp" compute which is
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created when LAMMPS starts up, as if this command had been issued:
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default this is done by using a <I>temperature</I> compute which is created
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when LAMMPS starts up, as if this command had been issued:
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</P>
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<PRE>compute thermo_temp all temp
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</PRE>
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@ -135,7 +134,7 @@ This is done via the <A HREF = "thermo_modify.html">thermo_modify</A> command.
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</P>
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<P>Several of the thermodynamic quantities require a pressure to be
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computed: "press", "enthalpy", "pxx", etc. By default this is done by
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using the pressure compute which is created when LAMMPS starts up, as
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using a <I>pressure</I> compute which is created when LAMMPS starts up, as
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if this command had been issued:
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</P>
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<PRE>compute thermo_press all pressure thermo_temp
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@ -150,8 +149,8 @@ that requires a pressure. This is done via the
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<A HREF = "thermo_modify.html">thermo_modify</A> command.
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</P>
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<P>Several of the thermodynamic quantities require a potential energy to
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be computed: "pe", "etotal", "ebond", etc. This is done by using the
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"thermo_pe" compute which is created when LAMMPS starts up, as if this
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be computed: "pe", "etotal", "ebond", etc. This is done by using a
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<I>pe</I> compute which is created when LAMMPS starts up, as if this
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command had been issued:
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</P>
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<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
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Options invoked by the "thermo_modify"_thermo_modify.html command can
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be used to set the one- or multi-line format of the print-out, the
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normalization of thermodynamic output (total values versus per-atom
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values for "extensive quantities, meaning ones which scale with the
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number of atoms in the system), and the numeric precision of each
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printed value.
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values for extensive quantities (ones which scale with the number of
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atoms in the system), and the numeric precision of each printed value.
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IMPORTANT NOTE: When you use a "thermo_style" command, all
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thermodynamic settings are restored to their default values, including
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@ -113,8 +112,8 @@ use the thermo_modify command after it.
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Several of the thermodynamic quantities require a temperature to be
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computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx etc". By
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default this is done by using the "thermo_temp" compute which is
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created when LAMMPS starts up, as if this command had been issued:
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default this is done by using a {temperature} compute which is created
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when LAMMPS starts up, as if this command had been issued:
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compute thermo_temp all temp :pre
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@ -129,7 +128,7 @@ This is done via the "thermo_modify"_thermo_modify.html command.
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Several of the thermodynamic quantities require a pressure to be
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computed: "press", "enthalpy", "pxx", etc. By default this is done by
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using the pressure compute which is created when LAMMPS starts up, as
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using a {pressure} compute which is created when LAMMPS starts up, as
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if this command had been issued:
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compute thermo_press all pressure thermo_temp :pre
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@ -144,8 +143,8 @@ that requires a pressure. This is done via the
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"thermo_modify"_thermo_modify.html command.
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Several of the thermodynamic quantities require a potential energy to
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be computed: "pe", "etotal", "ebond", etc. This is done by using the
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"thermo_pe" compute which is created when LAMMPS starts up, as if this
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be computed: "pe", "etotal", "ebond", etc. This is done by using a
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{pe} compute which is created when LAMMPS starts up, as if this
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command had been issued:
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compute thermo_pe all pe :pre
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