(cd92c5fb) · Commits · 郑智淋 / lammps

doc/Section_commands.html

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		@@ -321,9 +321,10 @@ of each style or click on the style itself for a full description:
		<TR ALIGN="center"><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</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_gravity.html">gravity</A></TD><TD ><A HREF = "fix_gyration.html">gyration</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_heat.html">heat</A></TD><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></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_nve.html">nve</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere</A></TD><TD ><A HREF = "fix_nvt.html">nvt</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</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><TD ><A HREF = "fix_rdf.html">rdf</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD></TR>
		<TR ALIGN="center"><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><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall_lj126.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall_lj93.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wiggle.html">wiggle</A>
		<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</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_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_rdf.html">rdf</A></TD></TR>
		<TR ALIGN="center"><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><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen</A></TD></TR>
		<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_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall_lj126.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall_lj93.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_wiggle.html">wiggle</A>
		</TD></TR></TABLE></DIV>

		<HR>

doc/Section_commands.txt

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		@@ -412,6 +412,7 @@ of each style or click on the style itself for a full description:
		"planeforce"_fix_planeforce.html,
		"poems"_fix_poems.html,
		"pour"_fix_pour.html,
		"press/berendsen"_fix_press_berendsen.html,
		"print"_fix_print.html,
		"rdf"_fix_rdf.html,
		"recenter"_fix_recenter.html,

doc/fix.html

+1 −0

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		@@ -140,6 +140,7 @@ list of fix styles available in LAMMPS:
		<LI><A HREF = "fix_planeforce.html">planeforce</A> - constrain atoms to move in a plane
		<LI><A HREF = "fix_poems.html">poems</A> - constrain clusters of atoms to move as coupled rigid bodies
		<LI><A HREF = "fix_pour.html">pour</A> - pour new atoms into a granular simulation domain
		<LI><A HREF = "fix_press_berendsen.html">press/berendsen</A> - pressure control by Berendsen barostat
		<LI><A HREF = "fix_print.html">print</A> - print text and variables during a simulation
		<LI><A HREF = "fix_rdf.html">rdf</A> - compute radial distribution functions
		<LI><A HREF = "fix_recenter.html">recenter</A> - constrain the center-of-mass position of a group of atoms

doc/fix.txt

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		@@ -140,6 +140,8 @@ list of fix styles available in LAMMPS:
		"poems"_fix_poems.html - constrain clusters of atoms to move \
		as coupled rigid bodies
		"pour"_fix_pour.html - pour new atoms into a granular simulation domain
		"press/berendsen"_fix_press_berendsen.html - pressure control by \
		Berendsen barostat
		"print"_fix_print.html - print text and variables during a simulation
		"rdf"_fix_rdf.html - compute radial distribution functions
		"recenter"_fix_recenter.html - constrain the center-of-mass position \

doc/fix_nph.html

+17 −13

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		@@ -56,8 +56,8 @@ barostat <A HREF = "#Hoover">(Hoover)</A>, implemented as described in
		<A HREF = "#Melchionna">(Melchionna)</A>. P is pressure. This creates a system
		trajectory consistent with the isobaric ensemble. Unlike <A HREF = "fix_npt.html">fix
		npt</A>, temperature will not be controlled if no other fix
		is used. Temperature can be controlled independently by using "<A HREF = "fix_langevin.html">fix
		langevin</A> or <A HREF = "fix_temp_rescale.html">fix
		is used. Temperature can be controlled independently by using a
		thermostatting fis such as <A HREF = "fix_langevin.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix
		temp/rescale</A>.
		</P>
		<P>The atoms in the fix group are the only ones whose velocities and
		@@ -72,6 +72,15 @@ only the atoms in the fix group are re-scaled. The latter can be
		useful for leaving the coordinates of atoms in a solid substrate
		unchanged and controlling the pressure of a surrounding fluid.
		</P>
		<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_press_berendsen.html">fix
		press/berendsen</A> command which performs
		barostatting but NO time integration, this fix performs barostatting
		AND time integration. Thus you should not use any other time
		integration fix, such as <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nvt.html">fix
		nvt</A> on atoms to which this fix is applied. Use <A HREF = "fix_npt.html">fix
		npt</A> instead of this fix, if you want to control both
		temperature and pressure via Nose/Hoover.
		</P>
		<HR>

		<P>The pressure can be controlled in one of several styles, as specified
		@@ -112,14 +121,13 @@ Typically a value between 0.2 to 2.0 is sufficient to damp
		oscillations after a few periods.
		</P>
		<P>For all pressure styles, the simulation box stays rectangular in
		shape. Parinello-Rahman boundary conditions (tilted box) are not
		implemented in LAMMPS.
		shape. Parinello-Rahman boundary conditions (tilted box) for this fix
		are not yet implemented in LAMMPS.
		</P>
		<P>For all styles, the <I>Pdamp</I> parameter operates like the <I>Tdamp</I>
		parameter, determining the time scale on which pressure is relaxed.
		For example, a value of 1000.0 means to relax the pressure in a
		timespan of (roughly) 1000 time units (tau or fmsec or psec - see the
		<A HREF = "units.html">units</A> command).
		<P>For all styles, the <I>Pdamp</I> parameter determines the time scale on
		which pressure is relaxed. For example, a value of 1000.0 means to
		relax the pressure in a timespan of (roughly) 1000 time units (tau or
		fmsec or psec - see the <A HREF = "units.html">units</A> command).
		</P>
		<HR>

		@@ -187,10 +195,6 @@ the simulation.
		dimension whose target pressures are specified as NULL can be
		non-periodic or periodic.
		</P>
		<P>You should not use <A HREF = "fix_nvt.html">fix nvt</A> with this fix. Instead, use
		<A HREF = "fix_npt.html">fix npt</A> if you want to control both temperature and
		pressure via Nose/Hoover.
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_npt.html">fix npt</A>,

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