Merge branch 'collected-small-changes' into collected-post-stable-patches (be3c8082) · Commits · 郑智淋 / lammps

doc/Makefile

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		@@ -48,6 +48,7 @@ help:
		@echo " clean-all reset the entire build environment"
		@echo " txt2html build txt2html tool"
		@echo " anchor_check scan for duplicate anchor labels"
		@echo " spelling spell-check the manual"

		# ------------------------------------------

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		@@ -65,6 +65,8 @@ make epub # generate LAMMPS.epub in ePUB format using Sphinx
		make mobi # generate LAMMPS.mobi in MOBI format using ebook-convert
		make clean # remove intermediate RST files created by HTML build
		make clean-all # remove entire build folder and any cached data :pre
		make anchor_check # check for duplicate anchor labels
		make spelling # spell-check the manual

		:line

		@@ -106,7 +108,14 @@ This will install virtualenv from the Python Package Index.

		Installing prerequisites for PDF build

		[TBA]
		Building the PDF manual requires a working C++ compiler (to
		compile the txt2html tool and a working installation of
		"HTMLDOC"_https://www.msweet.org/htmldoc/
		HTMLDOC has its own list of prerequisites, but in most cases
		you can install a binary package of it either through your
		Linux package manager or MacOS (dmg) and Windows installer
		(msi) packages from its
		"GitHub releases page at"_https://github.com/michaelrsweet/htmldoc/releases

		:line

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		# 3d Lennard-Jones melt, thermostatted by fix controller

		units lj
		atom_style atomic
		boundary p p m
		processors * * 1
		lattice fcc 0.8442
		region box block 0 10 0 10 -4 14
		region slab block 0 10 0 10 0 10
		create_box 1 box
		create_atoms 1 region slab
		mass 1 1.0

		velocity all create 1.44 87287 loop geom

		pair_style lj/cut 2.5
		pair_coeff 1 1 1.0 1.0 2.5

		neighbor 0.3 bin
		neigh_modify delay 2 every 2 check yes

		fix 1 all nve
		fix 3 all langevin 1.5 1.5 0.5 412513

		variable zhi internal $(10.5*zlat)
		variable kwall equal 20.0
		fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5

		variable pzz equal pzz
		fix ave all ave/time 10 10 100 v_pzz
		# equilibrate

		thermo_style custom step temp pxx pyy pzz f_ave v_zhi
		thermo 500
		run 2500

		# use time averaged pressure for control
		#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi

		# use instantaneous pressure for control
		fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi

		# run with controller

		run 5000