rework npt/cauchy example to use bundled potential, run shorter and move to proper folder (ebdc4b1c) · Commits · 郑智淋 / lammps

Original line number	Diff line number	Diff line
		@@ -18,7 +18,7 @@ mass 2 26.98154

		# Potential, Al fcc crystal
		pair_style eam/alloy
		pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al
		pair_coeff * * NiAlH_jea.eam.alloy Ni Al
		neigh_modify delay 5

		thermo 100
		@@ -33,8 +33,6 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 &

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

		info fixes

		timestep 0.002

		variable px equal pxx
		@@ -58,9 +56,7 @@ fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt

		velocity all create 1200 4928459 rot yes dist gaussian

		run 10000

		info fixes
		run 1000

		fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
		x 0.0 0.0 0.1 &
		@@ -69,6 +65,4 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
		xy -10000.0 -10000.0 0.1 &
		couple none alpha 0.001 continue yes

		info fixes

		run 10000
		run 1000

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