fix_external.txt
886051ceec6alammm-master

fix_external.txt
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			"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

			fix external command :h3

			[Syntax:]

			fix ID group-ID external :pre

			ID, group-ID are documented in "fix"_fix.html command
			external = style name of this fix command :ul

			[Examples:]

			fix 1 all external :pre

			[Description:]

			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 "run"_run.html command.

			The callback function "foo" will be invoked every timestep as:

			foo(ptr,timestep,nlocal,ids,x,fexternal); :pre

			which has this prototype:

			void foo(void , int, int, int , double , double );

			The arguments are as follows:

			ptr = pointer provided by and simply passed back to external driver
			timestep = current LAMMPS timestep
			nlocal = # of atoms on this processor
			ids = list of atom IDs on this processor
			x = coordinates of atoms on this processor
			fexternal = forces on atoms on this processor :ul

			Fexternal are the forces returned by the driver program,
			which LAMMPS adds to the current force on each atom.

			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 "Quest"_quest.

			:link(quest,http://dft.sandia.gov/Quest)

			[Restart, fix_modify, output, run start/stop, minimize info:]

			No information about this fix is written to "binary restart
			files"_restart.html. None of the "fix_modify"_fix_modify.html options
			are relevant to this fix. No global or per-atom quantities are stored
			by this fix for access by various "output
			commands"_Section_howto.html#4_15. No parameter of this fix can be
			used with the {start/stop} keywords of the "run"_run.html command.
			This fix is not invoked during "energy minimization"_minimize.html.

			[Restrictions:] none

			[Related commands:] none

			[Default:] none

lammps/doc/fix_external.txt886051ceec6alammm-master

fix_external.txtView Options

lammps/doc/fix_external.txt
886051ceec6alammm-master

fix_external.txt
View Options