Merge branch 'master' into timeout-for-replica (8df7f514) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+30 −31

Original line number	Diff line number	Diff line
		@@ -497,37 +497,36 @@ if(BUILD_LIB)
		add_dependencies(lammps ${LAMMPS_DEPS})
		endif()
		set(LAMMPS_CXX_HEADERS
		angle.h
		atom.h
		bond.h
		citeme.h
		comm.h
		compute.h
		dihedral.h
		domain.h
		error.h
		fix.h
		force.h
		group.h
		improper.h
		input.h
		kspace.h
		lammps.h
		lattice.h
		lmppython.h
		memory.h
		modify.h
		neighbor.h
		neigh_list.h
		output.h
		pair.h
		pointers.h
		region.h
		timer.h
		universe.h
		update.h
		variable.h)
		list(TRANSFORM LAMMPS_CXX_HEADERS PREPEND ${LAMMPS_SOURCE_DIR}/)
		${LAMMPS_SOURCE_DIR}/angle.h
		${LAMMPS_SOURCE_DIR}/atom.h
		${LAMMPS_SOURCE_DIR}/bond.h
		${LAMMPS_SOURCE_DIR}/citeme.h
		${LAMMPS_SOURCE_DIR}/comm.h
		${LAMMPS_SOURCE_DIR}/compute.h
		${LAMMPS_SOURCE_DIR}/dihedral.h
		${LAMMPS_SOURCE_DIR}/domain.h
		${LAMMPS_SOURCE_DIR}/error.h
		${LAMMPS_SOURCE_DIR}/fix.h
		${LAMMPS_SOURCE_DIR}/force.h
		${LAMMPS_SOURCE_DIR}/group.h
		${LAMMPS_SOURCE_DIR}/improper.h
		${LAMMPS_SOURCE_DIR}/input.h
		${LAMMPS_SOURCE_DIR}/kspace.h
		${LAMMPS_SOURCE_DIR}/lammps.h
		${LAMMPS_SOURCE_DIR}/lattice.h
		${LAMMPS_SOURCE_DIR}/lmppython.h
		${LAMMPS_SOURCE_DIR}/memory.h
		${LAMMPS_SOURCE_DIR}/modify.h
		${LAMMPS_SOURCE_DIR}/neighbor.h
		${LAMMPS_SOURCE_DIR}/neigh_list.h
		${LAMMPS_SOURCE_DIR}/output.h
		${LAMMPS_SOURCE_DIR}/pair.h
		${LAMMPS_SOURCE_DIR}/pointers.h
		${LAMMPS_SOURCE_DIR}/region.h
		${LAMMPS_SOURCE_DIR}/timer.h
		${LAMMPS_SOURCE_DIR}/universe.h
		${LAMMPS_SOURCE_DIR}/update.h
		${LAMMPS_SOURCE_DIR}/variable.h)

		set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX})
		set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION})

−128 KiB (49.4 KiB)

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		@@ -27,7 +27,7 @@
		V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\
		\rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt]
		\rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt]
		f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n}
		f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n}
		\end{eqnarray*}
		\endgroup
		\end{document}

+1 −1

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		@@ -13,7 +13,7 @@ pair_style coul/shield command :h3
		pair_style coul/shield cutoff tap_flag :pre

		cutoff = global cutoff (distance units)
		tap_flag = 0/1 to turn off/on the taper function
		tap_flag = 0/1 to turn off/on the taper function :ul

		[Examples:]

+22 −6

Original line number	Diff line number	Diff line
		@@ -13,7 +13,7 @@ pair_style ilp/graphene/hbn command :h3
		pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre

		cutoff = global cutoff (distance units)
		tap_flag = 0/1 to turn off/on the taper function
		tap_flag = 0/1 to turn off/on the taper function :ul

		[Examples:]

		@@ -85,6 +85,22 @@ be found in "(Ouyang)"_#Ouyang.
		This potential must be used in combination with hybrid/overlay.
		Other interactions can be set to zero using pair_style {none}.

		This pair style tallies a breakdown of the total interlayer potential
		energy into sub-categories, which can be accessed via the "compute
		pair"_compute_pair.html command as a vector of values of length 2.
		The 2 values correspond to the following sub-categories:

		{E_vdW} = vdW (attractive) energy
		{E_Rep} = Repulsive energy :ol

		To print these quantities to the log file (with descriptive column
		headings) the following commands could be included in an input script:

		compute 0 all pair ilp/graphene/hbn
		variable Evdw equal c_0\[1\]
		variable Erep equal c_0\[2\]
		thermo_style custom step temp epair v_Erep v_Evdw :pre

		:line

		[Mixing, shift, table, tail correction, restart, rRESPA info]: