small documentation fixes to fix typos and formatting issues (97d3c843) · Commits · 郑智淋 / lammps

doc/src/dihedral_spherical.txt

+1 −0

+2 −2

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		@@ -67,11 +67,11 @@ The Langevin forces are computed as
		\(F_r'\) is a random force proportional to
		\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tcom\}\, m'\}
		\{\mathrm dt\, \mathtt\{damp\_com\} \}
		\} \). :b
		\} \).
		\(f_r'\) is a random force proportional to
		\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tdrude\}\, m'\}
		\{\mathrm dt\, \mathtt\{damp\_drude\} \}
		\} \). :b
		\} \).
		Then the real forces acting on the particles are computed from the inverse
		transform:
		\begin\{equation\} F = \frac M \{M'\}\, F' - f' \end\{equation\}

+3 −3

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		@@ -574,9 +574,9 @@ is used. If it is not used, you must invoke the package intel
		command in your input script or or via the "-pk intel" "command-line
		switch"_Section_start.html#start_7.

		For the KOKKOS package, the option defaults neigh = full, neigh/qeq
		= full, newton = off, binsize = 0.0, and comm = device. These settings
		are made automatically by the required "-k on" "command-line
		For the KOKKOS package, the option defaults neigh = full,
		neigh/qeq = full, newton = off, binsize = 0.0, and comm = device.
		These settings are made automatically by the required "-k on" "command-line
		switch"_Section_start.html#start_7. You can change them bu using the
		package kokkos command in your input script or via the "-pk kokkos"
		"command-line switch"_Section_start.html#start_7.

+5 −4

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		@@ -74,7 +74,7 @@ placeholders for atom types that will be used with other potentials.
		The python potential file has to start with the following code:

		from __future__ import print_function

		#
		class LAMMPSPairPotential(object):
		def __init__(self):
		self.pmap=dict()
		@@ -163,9 +163,10 @@ pair_write 1 1 2000 rsq 0.01 2.5 lj1_lj2.table lj :pre

		Note that it is strongly recommended to try to [delete] the potential
		table file before generating it. Since the {pair_write} command will
		always append to a table file, which pair style table will use the
		first match. Thus when changing the potential function in the python
		class, the table pair style will still read the old variant.
		always [append] to a table file, while pair style table will use the
		[first match]. Thus when changing the potential function in the python
		class, the table pair style will still read the old variant unless the
		table file is first deleted.

		After switching the pair style to {table}, the potential tables need
		to be assigned to the LAMMPS atom types like this:

+4 −3

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		@@ -10,7 +10,8 @@ pair_style snap command :h3

		[Syntax:]

		pair_style snap :pre
		pair_style snap
		:pre

		[Examples:]

		@@ -19,11 +20,11 @@ pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre

		[Description:]

		Style {snap} computes interactions
		Pair style {snap} computes interactions
		using the spectral neighbor analysis potential (SNAP)
		"(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al.
		"(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013
		it uses bispectrum components
		which uses bispectrum components
		to characterize the local neighborhood of each atom
		in a very general way. The mathematical definition of the
		bispectrum calculation used by SNAP is identical