Added warning about box dimesnions (e51d04c7) · Commits · 郑智淋 / lammps

doc/fix_qeq_reax.html

+4 −0

Original line number	Diff line number	Diff line
		@@ -77,6 +77,10 @@ be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
		LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
		LAMMPS</A> section for more info.
		</P>
		<P>This fix does not correctly handle interactions
		involving multiple periodic images of the same atom. Hence, it should not
		be used for periodic cell dimensions less than 10 angstroms.
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>

+4 −0

Original line number	Diff line number	Diff line
		@@ -74,6 +74,10 @@ This fix is part of the USER-REAXC package. It is only enabled if
		LAMMPS was built with that package. See the "Making
		LAMMPS"_Section_start.html#start_3 section for more info.

		This fix does not correctly handle interactions
		involving multiple periodic images of the same atom. Hence, it should not
		be used for periodic cell dimensions less than 10 angstroms.

		[Related commands:]

		"pair_style reax/c"_pair_reax_c.html

+7 −1

Original line number	Diff line number	Diff line
		@@ -258,6 +258,10 @@ use another command that tries to calculate these quantities using
		this pair style, a warning message will be printed and the quantities
		will be 0.0.
		</P>
		<P>This pair style does not correctly handle interactions
		involving multiple periodic images of the same atom. Hence, it should not
		be used for periodic cell dimensions less than 10 angstroms.
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_qeq_reax.html">fix_qeq_reax</A>,
		@@ -274,7 +278,9 @@ will be 0.0.
		<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard,
		Journal of Physical Chemistry A, 112, 1040-1053 (2008).
		</P>
		<P>:link(Aktulga) <B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel
		<A NAME = "Aktulga"></A>

		<P><B>(Aktulga)</B> Aktulga, Fogarty, Pandit, Grama, Parallel
		Computing, to appear (2011).
		</P>
		</HTML>

+6 −1

Original line number	Diff line number	Diff line
		@@ -254,6 +254,10 @@ use another command that tries to calculate these quantities using
		this pair style, a warning message will be printed and the quantities
		will be 0.0.

		This pair style does not correctly handle interactions
		involving multiple periodic images of the same atom. Hence, it should not
		be used for periodic cell dimensions less than 10 angstroms.

		[Related commands:]

		"pair_coeff"_pair_coeff.html, "fix_qeq_reax"_fix_qeq_reax.html,
		@@ -269,5 +273,6 @@ The keyword default is checkqeq = yes.
		[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
		Journal of Physical Chemistry A, 112, 1040-1053 (2008).

		:link(Aktulga) [(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel
		:link(Aktulga)
		[(Aktulga)] Aktulga, Fogarty, Pandit, Grama, Parallel
		Computing, to appear (2011).