(886051ce) · Commits · 郑智淋 / lammps

doc/Section_commands.html

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		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><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></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><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></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_nh.html">nph</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere</A></TD><TD ><A HREF = "fix_nh.html">npt</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere</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_nh.html">nvt</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</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></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt</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_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</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_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</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.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A>
		<TR ALIGN="center"><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze</A></TD><TD ><A HREF = "fix_gravity.html">gravity</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD></TR>
		<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_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_nh.html">nph</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere</A></TD><TD ><A HREF = "fix_nph_sphere.html">nph/sphere</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">npt</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere</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></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_nh.html">nvt</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod</A></TD><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere</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_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD><TD ><A HREF = "fix_rigid.html">rigid</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt</A></TD></TR>
		<TR ALIGN="center"><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_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</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_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</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.html">wall/colloid</A></TD><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A>
		</TD></TR></TABLE></DIV>

		<P>These are fix styles contributed by users, which can be used if

doc/Section_commands.txt

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		@@ -401,6 +401,7 @@ of each style or click on the style itself for a full description:
		"efield"_fix_efield.html,
		"enforce2d"_fix_enforce2d.html,
		"evaporate"_fix_evaporate.html,
		"external"_fix_external.html,
		"freeze"_fix_freeze.html,
		"gravity"_fix_gravity.html,
		"heat"_fix_heat.html,

doc/fix.html

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		@@ -178,6 +178,7 @@ list of fix styles available in LAMMPS:
		<LI><A HREF = "fix_efield.html">efield</A> - impose electric field on system
		<LI><A HREF = "fix_enforce2d.html">enforce2d</A> - zero out z-dimension velocity and force
		<LI><A HREF = "fix_evaporate.html">evaporate</A> - remove atoms from simulation periodically
		<LI><A HREF = "fix_external.html">external</A> - callback to an external driver program
		<LI><A HREF = "fix_freeze.html">freeze</A> - freeze atoms in a granular simulation
		<LI><A HREF = "fix_gravity.html">gravity</A> - add gravity to atoms in a granular simulation
		<LI><A HREF = "fix_heat.html">heat</A> - add/subtract momentum-conserving heat

doc/fix.txt

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		@@ -173,6 +173,7 @@ list of fix styles available in LAMMPS:
		"efield"_fix_efield.html - impose electric field on system
		"enforce2d"_fix_enforce2d.html - zero out z-dimension velocity and force
		"evaporate"_fix_evaporate.html - remove atoms from simulation periodically
		"external"_fix_external.html - callback to an external driver program
		"freeze"_fix_freeze.html - freeze atoms in a granular simulation
		"gravity"_fix_gravity.html - add gravity to atoms in a granular simulation
		"heat"_fix_heat.html - add/subtract momentum-conserving heat

doc/fix_external.html

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		<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>fix external command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>fix ID group-ID external
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
		<LI>external = style name of this fix command
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>fix 1 all external
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>This fix makes a callback each timestep to an external driver program
		that is using LAMMPS as a library. This is a way to let another
		program compute forces on atoms which LAMMPS will include in its
		dynamics performed by the <A HREF = "run.html">run</A> command.
		</P>
		<P>The callback function "foo" will be invoked every timestep as:
		</P>
		<PRE>foo(ptr,timestep,nlocal,ids,x,fexternal);
		</PRE>
		<P>which has this prototype:
		</P>
		<P>void foo(void , int, int, int , double , double );
		</P>
		<P>The arguments are as follows:
		</P>
		<UL><LI>ptr = pointer provided by and simply passed back to external driver
		<LI>timestep = current LAMMPS timestep
		<LI>nlocal = # of atoms on this processor
		<LI>ids = list of atom IDs on this processor
		<LI>x = coordinates of atoms on this processor
		<LI>fexternal = forces on atoms on this processor
		</UL>
		<P>Fexternal are the forces returned by the driver program,
		which LAMMPS adds to the current force on each atom.
		</P>
		<P>See the couple/lammps_quest/lmpqst.cpp file in the LAMMPS distribution
		for an example of a coupling application that uses this fix, and how
		it makes a call to the fix to specify what function the fix should
		callback to. The sample application performs classical MD using
		quantum forces computed by a density functional code <A HREF = "http://dft.sandia.gov/Quest">Quest</A>.
		</P>


		<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
		</P>
		<P>No information about this fix is written to <A HREF = "restart.html">binary restart
		files</A>. None of the <A HREF = "fix_modify.html">fix_modify</A> options
		are relevant to this fix. No global or per-atom quantities are stored
		by this fix for access by various <A HREF = "Section_howto.html#4_15">output
		commands</A>. No parameter of this fix can be
		used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
		This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B> none
		</P>
		<P><B>Default:</B> none
		</P>
		</HTML>

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