Merge branch 'master' of https://github.com/charlessievers/lammps (85d62e4f) · Commits · 郑智淋 / lammps

cmake/Modules/Packages/KOKKOS.cmake

+2 −0

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		@@ -17,6 +17,8 @@ if(PKG_KOKKOS)
		${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp
		${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp

+1 −1

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		@@ -108,7 +108,7 @@ OPT.
		"class2 (ko)"_dihedral_class2.html,
		"cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html,
		"fourier (io)"_dihedral_fourier.html,
		"harmonic (io)"_dihedral_harmonic.html,
		"harmonic (iko)"_dihedral_harmonic.html,
		"helix (o)"_dihedral_helix.html,
		"multi/harmonic (o)"_dihedral_multi_harmonic.html,
		"nharmonic (o)"_dihedral_nharmonic.html,

+2 −1

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		@@ -126,9 +126,10 @@ are intended for computational work like running LAMMPS. By default
		Ng = 1 and Ns is not set.

		Depending on which flavor of MPI you are running, LAMMPS will look for
		one of these 3 environment variables
		one of these 4 environment variables

		SLURM_LOCALID (various MPI variants compiled with SLURM support)
		MPT_LRANK (HPE MPI)
		MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
		OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre

+5 −4

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		@@ -40,11 +40,12 @@ coordinates and other properties are exchanged between neighboring
		processors and stored as properties of ghost atoms.

		NOTE: These options apply to the currently defined comm style. When
		you specify a "comm_style"_comm_style.html command, all communication
		settings are restored to their default values, including those
		you specify a "comm_style"_comm_style.html or
		"read_restart"_read_restart.html command, all communication settings
		are restored to their default or stored values, including those
		previously reset by a comm_modify command. Thus if your input script
		specifies a comm_style command, you should use the comm_modify command
		after it.
		specifies a comm_style or read_restart command, you should use the
		comm_modify command after it.

		The {mode} keyword determines whether a single or multiple cutoff
		distances are used to determine which atoms to communicate.

+6 −1

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		@@ -15,10 +15,11 @@ compute ID group-ID bond/local value1 value2 ... keyword args ... :pre
		ID, group-ID are documented in "compute"_compute.html command :ulb,l
		bond/local = style name of this compute command :l
		one or more values may be appended :l
		value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
		value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
		{dist} = bond distance
		{engpot} = bond potential energy
		{force} = bond force :pre
		{fx},{fy},{fz} = components of bond force
		{engvib} = bond kinetic energy of vibration
		{engrot} = bond kinetic energy of rotation
		{engtrans} = bond kinetic energy of translation
		@@ -38,6 +39,7 @@ keyword = {set} :l

		compute 1 all bond/local engpot
		compute 1 all bond/local dist engpot force :pre
		compute 1 all bond/local dist fx fy fz :pre
		compute 1 all angle/local dist v_distsq set dist d :pre

		[Description:]
		@@ -59,6 +61,9 @@ based on the current separation of the pair of atoms in the bond.
		The value {force} is the magnitude of the force acting between the
		pair of atoms in the bond.

		The values {fx}, {fy}, and {fz} are the xyz components of
		{force} between the pair of atoms in the bond.

		The remaining properties are all computed for motion of the two atoms
		relative to the center of mass (COM) velocity of the 2 atoms in the
		bond.