tweak example input and readme (c0948316) · Commits · 郑智淋 / lammps

examples/cauchystat/README

+1 −1

Original line number	Diff line number	Diff line
		Run this example by executing:

		% lmp_serial < lammps.in
		% lmp -in lammps.in

		Note that this example use an EAM potential, and therefore must be
		run with a LAMMPS executable built with the MANYBODY package.

+12 −7

Original line number	Diff line number	Diff line
		@@ -2,8 +2,6 @@ units metal
		atom_style atomic
		atom_modify map array

		processors 1 1 1

		# Box and atom positions:
		boundary p p p

		@@ -21,13 +19,17 @@ mass 2 26.98154
		# Potential, Al fcc crystal
		pair_style eam/alloy
		pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al

		neigh_modify delay 5

		thermo 100
		thermo_style custom step temp pxx pyy pzz pxy pxz pyz
		compute cna all cna/atom 2.8

		fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none cauchystat 0.001 no
		fix 1 all npt temp 600.0 600.0 1.0 &
		x 0.0 0.0 0.1 &
		y 0.0 0.0 0.1 &
		z 0.0 0.0 0.1 &
		couple none cauchystat 0.001 no

		dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna

		@@ -56,8 +58,11 @@ velocity all create 1200 4928459 rot yes dist gaussian

		run 10000

		unfix 1

		fix 1 all npt temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none cauchystat 0.001 yes
		fix 1 all npt temp 600.0 600.0 1.0 &
		x 0.0 0.0 0.1 &
		y 0.0 0.0 0.1 &
		z 0.0 0.0 0.1 &
		xy -10000.0 -10000.0 0.1 &
		couple none cauchystat 0.001 yes

		run 10000