forked from lijiext/lammps
79 lines
2.5 KiB
Plaintext
79 lines
2.5 KiB
Plaintext
"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 external command :h3
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[Syntax:]
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fix ID group-ID external :pre
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ID, group-ID are documented in "fix"_fix.html command
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external = style name of this fix command :ul
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[Examples:]
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fix 1 all external :pre
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[Description:]
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This fix makes a callback each timestep or minimization iteration to
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an external driver program that is using LAMMPS as a library. This is
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a way to let another program compute forces on atoms which LAMMPS will
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include in its dynamics performed by the "run"_run.html command or its
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iterations performed by the "minimize"_minimize.html command
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The callback function "foo" will be invoked every timestep or
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iteration as:
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foo(ptr,timestep,nlocal,ids,x,fexternal); :pre
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which has this prototype:
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void foo(void *, int, int, int *, double **, double **);
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The arguments are as follows:
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ptr = pointer provided by and simply passed back to external driver
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timestep = current LAMMPS timestep
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nlocal = # of atoms on this processor
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ids = list of atom IDs on this processor
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x = coordinates of atoms on this processor
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fexternal = forces on atoms on this processor :ul
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Fexternal are the forces returned by the driver program,
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which LAMMPS adds to the current force on each atom.
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See the couple/lammps_quest/lmpqst.cpp file in the LAMMPS distribution
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for an example of a coupling application that uses this fix, and how
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it makes a call to the fix to specify what function the fix should
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callback to. The sample application performs classical MD using
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quantum forces computed by a density functional code "Quest"_quest.
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:link(quest,http://dft.sandia.gov/Quest)
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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files"_restart.html. None of the "fix_modify"_fix_modify.html options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various "output
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commands"_Section_howto.html#howto_15. No parameter of this fix can
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be used with the {start/stop} keywords of the "run"_run.html command.
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The forces due to this fix are imposed during an energy minimization,
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invoked by the "minimize"_minimize.html command. However, LAMMPS
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knows nothing about the energy associated with these forces. So you
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should perform the minimization based on a force tolerance, not an
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energy tolerance.
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[Restrictions:] none
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[Related commands:] none
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[Default:] none
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