git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@503 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -318,12 +318,12 @@ description:
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</P>
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<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
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<TR ALIGN="center"><TD ><A HREF = "fix_addforce.html">addforce</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_com.html">com</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gran_diag.html">gran/diag</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_gyration.html">gyration</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_langevin.html">langevin</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_msd.html">msd</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_nph.html">nph</A></TD><TD ><A HREF = "fix_npt.html">npt</A></TD><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_nve_gran.html">nve/gran</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nvt.html">nvt</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_print.html">print</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_rdf.html">rdf</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_uniaxial.html">uniaxial</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_volume_rescale.html">volume/rescale</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall_lj93.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_lj126.html">wall/lj126</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wiggle.html">wiggle</A>
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<TR ALIGN="center"><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gran_diag.html">gran/diag</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_gyration.html">gyration</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin</A></TD><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_msd.html">msd</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_nph.html">nph</A></TD><TD ><A HREF = "fix_npt.html">npt</A></TD><TD ><A HREF = "fix_nve.html">nve</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_gran.html">nve/gran</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nvt.html">nvt</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_rdf.html">rdf</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD><TD ><A HREF = "fix_shake.html">shake</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_uniaxial.html">uniaxial</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_volume_rescale.html">volume/rescale</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall_lj93.html">wall/lj93</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "fix_wall_lj126.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wiggle.html">wiggle</A>
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</TD></TR></TABLE></DIV>
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<HR>
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@ -386,6 +386,7 @@ description:
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"gran/diag"_fix_gran_diag.html,
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"gravity"_fix_gravity.html,
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"gyration"_fix_gyration.html,
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"heat"_fix_heat.html,
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"indent"_fix_indent.html,
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"langevin"_fix_langevin.html,
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"lineforce"_fix_lineforce.html,
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69
doc/fix_heat.html
Normal file
69
doc/fix_heat.html
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@ -0,0 +1,69 @@
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<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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</CENTER>
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<HR>
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<H3>fix heat command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID heat N eflux
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>heat = style name of this fix command
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<LI>N = add/subtract heat every this many timesteps
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<LI>eflux = rate of heat addition or subtraction (energy/time units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix 3 qin heat 1 1.0
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fix 4 qout heat 1 -1.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Add non-translational kinetic energy (heat) to the a group of atoms
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such that their aggregate momentum is conserved. Two of these fixes
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can be used to establish a temperature gradient across a simulation
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domain by adding heat to one group of atoms (hot reservoir) and
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subracting heat from another (cold reservoir). I.e. a McDLT
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simulation. Note that the fix is applied to a group of atoms not a
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geometric region, so that the atoms are affected wherever they may
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move to.
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</P>
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<P>Heat addition/subtraction is performed every N timesteps. The <I>eflux</I>
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parameter determines the change in aggregate energy of the entire
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group of atoms. If heat is subtracted from the system too
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aggressively so that the group's kinetic energy goes to zero, LAMMPS
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halts with an error message.
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</P>
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<P>Fix heat is different from a thermostat such as <A HREF = "fix_nvt.html">fix nvt</A>
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or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> in that energy is
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added/subtracted continually. Thus if there isn't another mechanism
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in place to counterbalance this effect, the entire system will heat or
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cool continously. You can use multiple heat fixes so that the net
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energy change is 0.0 or use <A HREF = "fix_viscous">fix viscous</A> to drain energy
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from the system.
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</P>
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<P>This fix does not change the coordinates of its atoms; it only scales
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their velocities. Thus you must still use an integration fix
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(e.g. <A HREF = "fix_nve.html">fix nve</A>) on the affected atoms. This fix should
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not normally be used on atoms that have their temperature controlled
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by another fix - e.g. <A HREF = "fix_nvt.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
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langevin</A> fix.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
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temp/region</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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65
doc/fix_heat.txt
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65
doc/fix_heat.txt
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@ -0,0 +1,65 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix heat command :h3
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[Syntax:]
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fix ID group-ID heat N eflux :pre
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ID, group-ID are documented in "fix"_fix.html command
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heat = style name of this fix command
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N = add/subtract heat every this many timesteps
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eflux = rate of heat addition or subtraction (energy/time units) :ul
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[Examples:]
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fix 3 qin heat 1 1.0
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fix 4 qout heat 1 -1.0 :pre
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[Description:]
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Add non-translational kinetic energy (heat) to the a group of atoms
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such that their aggregate momentum is conserved. Two of these fixes
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can be used to establish a temperature gradient across a simulation
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domain by adding heat to one group of atoms (hot reservoir) and
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subracting heat from another (cold reservoir). I.e. a McDLT
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simulation. Note that the fix is applied to a group of atoms not a
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geometric region, so that the atoms are affected wherever they may
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move to.
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Heat addition/subtraction is performed every N timesteps. The {eflux}
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parameter determines the change in aggregate energy of the entire
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group of atoms. If heat is subtracted from the system too
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aggressively so that the group's kinetic energy goes to zero, LAMMPS
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halts with an error message.
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Fix heat is different from a thermostat such as "fix nvt"_fix_nvt.html
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or "fix temp/rescale"_fix_temp_rescale.html in that energy is
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added/subtracted continually. Thus if there isn't another mechanism
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in place to counterbalance this effect, the entire system will heat or
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cool continously. You can use multiple heat fixes so that the net
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energy change is 0.0 or use "fix viscous"_fix_viscous to drain energy
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from the system.
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This fix does not change the coordinates of its atoms; it only scales
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their velocities. Thus you must still use an integration fix
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(e.g. "fix nve"_fix_nve.html) on the affected atoms. This fix should
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not normally be used on atoms that have their temperature controlled
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by another fix - e.g. "fix nvt"_fix_nvt.html or "fix
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langevin"_fix_langevin.html fix.
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[Restrictions:] none
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[Related commands:]
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"compute temp"_compute_temp.html, "compute
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temp/region"_compute_temp_region.html
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[Default:] none
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Reference in New Issue
Block a user