(37ecfb2b) · Commits · 郑智淋 / lammps

doc/Section_commands.html

+19 −19

Original line number	Diff line number	Diff line
		@@ -276,10 +276,10 @@ in the command's documentation.
		</P>
		<P>Miscellaneous:
		</P>
		<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "include.html">include</A>,
		<A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>, <A HREF = "log.html">log</A>,
		<A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>, <A HREF = "shell.html">shell</A>,
		<A HREF = "variable.html">variable</A>
		<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "if.html">if</A>,
		<A HREF = "include.html">include</A>, <A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>,
		<A HREF = "log.html">log</A>, <A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>,
		<A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
		</P>
		<HR>

		@@ -299,15 +299,15 @@ in the command's documentation.
		<TR ALIGN="center"><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "communicate.html">communicate</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD><TD ><A HREF = "create_atoms.html">create_atoms</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "create_box.html">create_box</A></TD><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "dimension.html">dimension</A></TD><TD ><A HREF = "dipole.html">dipole</A></TD><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "echo.html">echo</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD><TD ><A HREF = "timestep.html">timestep</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD><TD ><A HREF = "velocity.html">velocity</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "write_restart.html">write_restart</A>
		<TR ALIGN="center"><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD><TD ><A HREF = "improper_style.html">improper_style</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD><TD ><A HREF = "lattice.html">lattice</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_restart.html">write_restart</A>
		</TD></TR></TABLE></DIV>

		<HR>
		@@ -318,12 +318,12 @@ description:
		</P>
		<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
		<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>
		<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>
		<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>
		<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>
		<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>
		<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>
		<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>
		<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_ellipsoid.html">ellipsoid</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></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_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_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD></TR>
		<TR ALIGN="center"><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><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_setforce.html">setforce</A></TD></TR>
		<TR ALIGN="center"><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_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></TR>
		<TR ALIGN="center"><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><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wiggle.html">wiggle</A>
		</TD></TR></TABLE></DIV>

		<HR>

doc/Section_commands.txt

+8 −4

Original line number	Diff line number	Diff line
		@@ -273,10 +273,10 @@ Actions:

		Miscellaneous:

		"clear"_clear.html, "echo"_echo.html, "include"_include.html,
		"jump"_jump.html, "label"_label.html, "log"_log.html,
		"next"_next.html, "print"_print.html, "shell"_shell.html,
		"variable"_variable.html
		"clear"_clear.html, "echo"_echo.html, "if"_if.html,
		"include"_include.html, "jump"_jump.html, "label"_label.html,
		"log"_log.html, "next"_next.html, "print"_print.html,
		"shell"_shell.html, "variable"_variable.html

		:line

		@@ -318,6 +318,7 @@ in the command's documentation.
		"fix"_fix.html,
		"fix_modify"_fix_modify.html,
		"group"_group.html,
		"if"_if.html,
		"improper_coeff"_improper_coeff.html,
		"improper_style"_improper_style.html,
		"include"_include.html,
		@@ -381,6 +382,7 @@ description:
		"deposit"_fix_deposit.html,
		"drag"_fix_drag.html,
		"efield"_fix_efield.html,
		"ellipsoid"_fix_ellipsoid.html,
		"enforce2d"_fix_enforce2d.html,
		"freeze"_fix_freeze.html,
		"gran/diag"_fix_gran_diag.html,
		@@ -394,11 +396,13 @@ description:
		"momentum"_fix_momentum.html,
		"nph"_fix_nph.html,
		"npt"_fix_npt.html,
		"npt/asphere"_fix_npt_asphere.html,
		"nve"_fix_nve.html,
		"nve/asphere"_fix_nve_asphere.html,
		"nve/gran"_fix_nve_gran.html,
		"nve/noforce"_fix_nve_noforce.html,
		"nvt"_fix_nvt.html,
		"nvt/asphere"_fix_nvt_asphere.html,
		"orient/fcc"_fix_orient_fcc.html,
		"planeforce"_fix_planeforce.html,
		"poems"_fix_poems.html,

doc/if.html

0 → 100644

+63 −0

Original line number	Diff line number	Diff line
		<HTML>
		<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>
		</CENTER>






		<HR>

		<H3>if command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>if value1 operator value2 then command1 else command2
		</PRE>
		<UL><LI>value1 = 1st value
		<LI>operator = "==" or "!=" or "<" or "<=" or ">" or ">="
		<LI>value2 = 2nd value
		<LI>then = required word
		<LI>command1 = command to execute if condition is met
		<LI>else = required word (optional argument)
		<LI>command2 = command to execute if condition is not met (optional argument)
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>if $<I>steps</I> > 1000 then exit
		if $x <= $y then "print X is smaller = $x" else "print Y is smaller = $y"
		if $<I>eng</I> > 0.0 then "timestep 0.005"
		if $<I>eng</I> > $<I>eng_previous</I> then "jump file1" else "jump file2"
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>This command provides an in-then-else test capability within an input
		script. Two values are numerically compared to each other and the
		result is TRUE or FALSE. Note that as in the examples above, either
		of the values can be variables, as defined by the
		<A HREF = "variable.html">variable</A> command, so that when they are evaluated when
		substituted for in the if command, a user-defined computation will be
		performed which can depend on the current state of the simulation.
		</P>
		<P>If the result of the if test is TRUE, then command1 is executed. This
		can be any valid LAMMPS input script command. If the command is more
		than 1 word, it should be enclosed in double quotes, so that it will
		be treated as a single argument, as in the examples above.
		</P>
		<P>The if command can contain an optional "else" clause. If it does and
		the result of the if test is FALSE, then command2 is executed.
		</P>
		<P>Note that if either command1 or command2 is a bogus LAMMPS command,
		such as "exit" in the first example, then executing the command will
		cause LAMMPS to halt.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "variable.html">variable</A>
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

doc/if.txt

0 → 100644

+58 −0

Original line number	Diff line number	Diff line
		"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

		:link(lws,http://lammps.sandia.gov)
		:link(ld,Manual.html)
		:link(lc,Section_commands.html#comm)

		:line

		if command :h3

		[Syntax:]

		if value1 operator value2 then command1 else command2 :pre

		value1 = 1st value
		operator = "==" or "!=" or "<" or "<=" or ">" or ">="
		value2 = 2nd value
		then = required word
		command1 = command to execute if condition is met
		else = required word (optional argument)
		command2 = command to execute if condition is not met (optional argument) :ul

		[Examples:]

		if ${steps} > 1000 then exit
		if $x <= $y then "print X is smaller = $x" else "print Y is smaller = $y"
		if ${eng} > 0.0 then "timestep 0.005"
		if ${eng} > ${eng_previous} then "jump file1" else "jump file2" :pre

		[Description:]

		This command provides an in-then-else test capability within an input
		script. Two values are numerically compared to each other and the
		result is TRUE or FALSE. Note that as in the examples above, either
		of the values can be variables, as defined by the
		"variable"_variable.html command, so that when they are evaluated when
		substituted for in the if command, a user-defined computation will be
		performed which can depend on the current state of the simulation.

		If the result of the if test is TRUE, then command1 is executed. This
		can be any valid LAMMPS input script command. If the command is more
		than 1 word, it should be enclosed in double quotes, so that it will
		be treated as a single argument, as in the examples above.

		The if command can contain an optional "else" clause. If it does and
		the result of the if test is FALSE, then command2 is executed.

		Note that if either command1 or command2 is a bogus LAMMPS command,
		such as "exit" in the first example, then executing the command will
		cause LAMMPS to halt.

		[Restrictions:] none

		[Related commands:]

		"variable"_variable.html

		[Default:] none

doc/run.html

+1 −1

Original line number	Diff line number	Diff line
		@@ -127,7 +127,7 @@ about how to couple LAMMPS to other codes.
		each M-length run, the command is invoked. If the command is
		specified as NULL, no command is invoked. Thus these lines:
		</P>
		<PRE>variable q equal x<B>100</B>
		<PRE>variable q equal x[100]
		run 6000 every 2000 "print Coord = $q"
		</PRE>
		<P>are the equivalent of:

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