Merge branch 'master' into restart-consistency (b40bc399) · Commits · 郑智淋 / lammps

doc/src/Commands_fix.rst

+1 −0

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		@@ -119,6 +119,7 @@ OPT.
		* :doc:`npt/eff <fix_nh_eff>`
		* :doc:`npt/sphere (o) <fix_npt_sphere>`
		* :doc:`npt/uef <fix_nh_uef>`
		* :doc:`numdiff <fix_numdiff>`
		* :doc:`nve (iko) <fix_nve>`
		* :doc:`nve/asphere (i) <fix_nve_asphere>`
		* :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`

doc/src/Commands_pair.rst

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		@@ -77,6 +77,8 @@ OPT.
		* :doc:`coul/long/cs (g) <pair_cs>`
		* :doc:`coul/long/soft (o) <pair_fep_soft>`
		* :doc:`coul/msm (o) <pair_coul>`
		* :doc:`coul/slater/cut <pair_coul_slater>`
		* :doc:`coul/slater/long <pair_coul_slater>`
		* :doc:`coul/shield <pair_coul_shield>`
		* :doc:`coul/streitz <pair_coul>`
		* :doc:`coul/wolf (ko) <pair_coul>`

doc/src/Errors_messages.rst

+20 −0

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		@@ -1936,6 +1936,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
		Compute ID for fix ave/time does not exist
		Self-explanatory.

		Compute ID for fix numdiff does not exist
		Self-explanatory.

		Compute ID for fix store/state does not exist
		Self-explanatory.

		@@ -3783,6 +3786,14 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
		Self-explanatory. The change in the box tilt is too extreme
		on a short timescale.

		Fix numdiff requires an atom map, see atom_modify
		Self-explanatory. Efficient loop over all atoms for numerical
		difference requires an atom map.

		Fix numdiff requires consecutive atom IDs
		Self-explanatory. Efficient loop over all atoms for numerical
		difference requires consecutive atom IDs.

		Fix nve/asphere requires extended particles
		This fix can only be used for particles with a shape setting.

		@@ -4733,6 +4744,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
		Invalid Masses section in molecule file
		Self-explanatory.

		Invalid molecule ID in molecule file
		Molecule ID must be a non-zero positive integer.

		Invalid Molecules section in molecule file
		Self-explanatory.

		Invalid REAX atom type
		There is a mis-match between LAMMPS atom types and the elements
		listed in the ReaxFF force field file.
		@@ -4799,6 +4816,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
		Atom IDs must be positive integers and within range of defined
		atoms.

		Invalid atom ID in Fragments section of molecule file
		Self-explanatory.

		Invalid atom ID in Impropers section of data file
		Atom IDs must be positive integers and within range of defined
		atoms.

doc/src/dynamical_matrix.rst

+1 −1

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		@@ -70,7 +70,7 @@ See the :doc:`Build package <Build_package>` doc page for more info.
		Related commands
		""""""""""""""""

		:doc:`fix phonon <fix_phonon>`
		:doc:`fix phonon <fix_phonon>`, :doc:`fix numdiff <fix_numdiff>`,

		:doc:`compute hma <compute_hma>` uses an analytic formulation of the
		Hessian provided by a pair_style's Pair::single_hessian() function,

doc/src/fix.rst

+1 −0

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		@@ -262,6 +262,7 @@ accelerated styles exist.
		* :doc:`npt/eff <fix_nh_eff>` - NPT for nuclei and electrons in the electron force field model
		* :doc:`npt/sphere <fix_npt_sphere>` - NPT for spherical particles
		* :doc:`npt/uef <fix_nh_uef>` - NPT style time integration with diagonal flow
		* :doc:`numdiff <fix_numdiff>` - compute derivatives of per-atom data from finite differences
		* :doc:`nve <fix_nve>` - constant NVE time integration
		* :doc:`nve/asphere <fix_nve_asphere>` - NVE for aspherical particles
		* :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>` - NVE for aspherical particles without forces

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