Merge pull request #497 from lammps/add-user-reaxc-omp (3c7417fb) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

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		@@ -717,7 +717,7 @@ package"_Section_start.html#start_3.
		"phonon"_fix_phonon.html,
		"pimd"_fix_pimd.html,
		"qbmsst"_fix_qbmsst.html,
		"qeq/reax"_fix_qeq_reax.html,
		"qeq/reax (ko)"_fix_qeq_reax.html,
		"qmmm"_fix_qmmm.html,
		"qtb"_fix_qtb.html,
		"reax/c/bonds"_fix_reax_bonds.html,
		@@ -1057,7 +1057,7 @@ package"_Section_start.html#start_3.
		"oxdna2/excv"_pair_oxdna2.html,
		"oxdna2/stk"_pair_oxdna2.html,
		"quip"_pair_quip.html,
		"reax/c (k)"_pair_reaxc.html,
		"reax/c (ko)"_pair_reaxc.html,
		"smd/hertz"_pair_smd_hertz.html,
		"smd/tlsph"_pair_smd_tlsph.html,
		"smd/triangulated/surface"_pair_smd_triangulated_surface.html,

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		@@ -8,17 +8,19 @@

		fix qeq/reax command :h3
		fix qeq/reax/kk command :h3
		fix qeq/reax/omp command :h3

		[Syntax:]

		fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params :pre
		fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params args :pre

		ID, group-ID are documented in "fix"_fix.html command
		qeq/reax = style name of this fix command
		Nevery = perform QEq every this many steps
		cutlo,cuthi = lo and hi cutoff for Taper radius
		tolerance = precision to which charges will be equilibrated
		params = reax/c or a filename :ul
		params = reax/c or a filename
		args = {dual} (optional) :ul

		[Examples:]

		@@ -59,6 +61,10 @@ potential file, except that eta is defined here as twice the eta value
		in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
		of this fix are hard-coded to be A, eV, and electronic charge.

		The optional {dual} keyword allows to perform the optimization
		of the S and T matrices in parallel. This is only supported for
		the {qeq/reax/omp} style. Otherwise they are processed separately.

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

		No information about this fix is written to "binary restart

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		@@ -8,6 +8,7 @@

		pair_style reax/c command :h3
		pair_style reax/c/kk command :h3
		pair_style reax/c/omp command :h3

		[Syntax:]

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