initial commit. doc is in the works (855b6000) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

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		@@ -715,8 +715,10 @@ package"_Section_start.html#start_3.
		"nve/manifold/rattle"_fix_nve_manifold_rattle.html,
		"nvk"_fix_nvk.html,
		"nvt/manifold/rattle"_fix_nvt_manifold_rattle.html,
		"nvt/uef"_fix_nh_uef.html,
		"nph/eff"_fix_nh_eff.html,
		"npt/eff"_fix_nh_eff.html,
		"npt/uef"_fix_nh_uef.html,
		"nve/eff"_fix_nve_eff.html,
		"nvt/eff"_fix_nh_eff.html,
		"nvt/sllod/eff"_fix_nvt_sllod_eff.html,
		@@ -856,6 +858,7 @@ package"_Section_start.html#start_3.
		"meso/t/atom"_compute_meso_t_atom.html,
		"pe/tally"_compute_tally.html,
		"pe/mol/tally"_compute_tally.html,
		"pressure/uef"_compute_pressure_uef.html,
		"saed"_compute_saed.html,
		"smd/contact/radius"_compute_smd_contact_radius.html,
		"smd/damage"_compute_smd_damage.html,
		@@ -884,6 +887,7 @@ package"_Section_start.html#start_3.
		"temp/deform/eff"_compute_temp_deform_eff.html,
		"temp/region/eff"_compute_temp_region_eff.html,
		"temp/rotate"_compute_temp_rotate.html,
		"temp/uef"_compute_temp_uef.html,
		"xrd"_compute_xrd.html :tb(c=6,ea=c)

		:line

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		@@ -150,6 +150,7 @@ Package, Description, Doc page, Example, Library
		"USER-SMTBQ"_#USER-SMTBQ, second moment tight binding QEq potential,"pair_style smtbq"_pair_smtbq.html, USER/smtbq, -
		"USER-SPH"_#USER-SPH, smoothed particle hydrodynamics,"SPH User Guide"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, -
		"USER-TALLY"_#USER-TALLY, pairwise tally computes,"compute XXX/tally"_compute_tally.html, USER/tally, -
		"USER-UEF"_#USER-UEF, NEMD under extensional flow,"fix nvt/uef"_fix_nh_uef.html, USER/uef, -
		"USER-VTK"_#USER-VTK, dump output via VTK, "compute vtk"_dump_vtk.html, -, ext :tb(ea=c,ca1=l)

		:line
		@@ -2770,6 +2771,33 @@ examples/USER/tally :ul

		:line

		UEF package :link(UEF),h4

		[Contents:]

		A fix style for the integration of the equations of motion under
		extensional flow with proper boundary conditions, as well
		as several supporting compute styles and an output option.

		[Install or un-install:]

		make yes-user-uef
		make machine :pre

		make no-user-uef
		make machine :pre

		[Supporting info:]

		src/USER-UEF: filenames -> commands
		"fix nvt/uef"_fix_nh_uef.html
		"compute pressure/uef"_compute_pressure_uef.html
		"compute temp/uef"_compute_temp_uef.html
		"dump cfg/uef"_dump_cfg_uef.html
		examples/uef :ul

		:line

		USER-VTK package :link(USER-VTK),h4

		[Contents:]

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		"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

		:link(lws,http://lammps.sandia.gov)
		:link(ld,Manual.html)
		:link(lc,Section_commands.html#comm)

		:line

		compute temp command :h3
		compute temp/kk command :h3

		[Syntax:]

		compute ID group-ID temp :pre

		ID, group-ID are documented in "compute"_compute.html command
		temp = style name of this compute command :ul

		[Examples:]

		compute 1 all temp/uef

		[Description:]

		This command is used to compute the kinetic energy tensor in
		the correct reference frame when the USER-UEF package is used.
		It is not necessary to use this command to compute the scalar
		value of the temperature. A "compute temp"_compute_temp.html
		may be used for that purpose.

		[Output info:]

		Output information for this command can be found in the
		documentation for "compute temp"_compute_temp.html.

		[Restrictions:]

		This fix is part of the USER-UEF 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 command can only be used when "fix nvt/uef"_fix_nh_uef.html
		or "fix npt/uef"_fix_nh_uef.html is active.

		[Related commands:]
		"compute temp"_compute_temp.html,
		"fix nvt/uef"_fix_nh_uef.html,
		"compute pressure/uef"_compute_pressure_uef.html


		[Default:] none

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		This directory contains two short example scripts for the USER-UEF
		package.


		nvt_uniaxial:
		A simulation of a WCA fluid under constant volume uniaxial strain
		with stretching in the z direction, compression in the x and y
		directions.The xx, yy and zz components of the pressure tensor are
		written to the log file. The simulation conditions are the same
		used in the paper by Thomas Hunt [http://arxiv.org/abs/1310.3905]
		and should yield an zz pressure near 5 and xx/yy pressures near 10.

		npt_biaxial:
		A simulation of a WCA fluid under stress-controlled biaxial strain
		with stretching in the x and y directions, compression in the z
		direction. The zz stress is controlled using the ext keyword in fix
		npt/uef. The xx yy and zz components of the pressure tensor are
		written to the log file. The simulations conditions should yield
		xx/yy pressures near 5 and zz pressure near 10