update missing data files and adjust input files for potentials comparison (57dbad59) · Commits · 郑智淋 / lammps

bench/POTENTIALS/data.airebo

0 → 100644

+78 −0

Original line number	Diff line number	Diff line
		LAMMPS data file from restart file: timestep = 1, procs = 1

		60 atoms

		2 atom types

		-2.1 2.1 xlo xhi
		-2.1 2.1 ylo yhi
		0 25.5790000000 zlo zhi

		Masses

		1 12.01
		2 1.00794

		Atoms

		1 1 0.0000000000 0.0000000000 0.0000000000
		2 2 0.9010066786 -0.6310205743 0.0000000000
		3 2 -0.9010066786 -0.6310205743 0.0000000000
		4 1 0.0000000000 0.8470061967 1.2789591482
		5 2 0.9010066786 1.4780267710 1.2789591482
		6 2 -0.9010066786 1.4780267710 1.2789591482
		7 1 0.0000000000 0.0000000000 2.5579182965
		8 2 0.9010066786 -0.6310205743 2.5579182965
		9 2 -0.9010066786 -0.6310205743 2.5579182965
		10 1 0.0000000000 0.8470061967 3.8368774447
		11 2 0.9010066786 1.4780267710 3.8368774447
		12 2 -0.9010066786 1.4780267710 3.8368774447
		13 1 0.0000000000 0.0000000000 5.1158365929
		14 2 0.9010066786 -0.6310205743 5.1158365929
		15 2 -0.9010066786 -0.6310205743 5.1158365929
		16 1 0.0000000000 0.8470061967 6.3947957411
		17 2 0.9010066786 1.4780267710 6.3947957411
		18 2 -0.9010066786 1.4780267710 6.3947957411
		19 1 0.0000000000 0.0000000000 7.6737548894
		20 2 0.9010066786 -0.6310205743 7.6737548894
		21 2 -0.9010066786 -0.6310205743 7.6737548894
		22 1 0.0000000000 0.8470061967 8.9527140376
		23 2 0.9010066786 1.4780267710 8.9527140376
		24 2 -0.9010066786 1.4780267710 8.9527140376
		25 1 0.0000000000 0.0000000000 10.2316731858
		26 2 0.9010066786 -0.6310205743 10.2316731858
		27 2 -0.9010066786 -0.6310205743 10.2316731858
		28 1 0.0000000000 0.8470061967 11.5106323340
		29 2 0.9010066786 1.4780267710 11.5106323340
		30 2 -0.9010066786 1.4780267710 11.5106323340
		31 1 0.0000000000 0.0000000000 12.7895914823
		32 2 0.9010066786 -0.6310205743 12.7895914823
		33 2 -0.9010066786 -0.6310205743 12.7895914823
		34 1 0.0000000000 0.8470061967 14.0685506305
		35 2 0.9010066786 1.4780267710 14.0685506305
		36 2 -0.9010066786 1.4780267710 14.0685506305
		37 1 0.0000000000 0.0000000000 15.3475097787
		38 2 0.9010066786 -0.6310205743 15.3475097787
		39 2 -0.9010066786 -0.6310205743 15.3475097787
		40 1 0.0000000000 0.8470061967 16.6264689269
		41 2 0.9010066786 1.4780267710 16.6264689269
		42 2 -0.9010066786 1.4780267710 16.6264689269
		43 1 0.0000000000 0.0000000000 17.9054280752
		44 2 0.9010066786 -0.6310205743 17.9054280752
		45 2 -0.9010066786 -0.6310205743 17.9054280752
		46 1 0.0000000000 0.8470061967 19.1843872234
		47 2 0.9010066786 1.4780267710 19.1843872234
		48 2 -0.9010066786 1.4780267710 19.1843872234
		49 1 0.0000000000 0.0000000000 20.4633463716
		50 2 0.9010066786 -0.6310205743 20.4633463716
		51 2 -0.9010066786 -0.6310205743 20.4633463716
		52 1 0.0000000000 0.8470061967 21.7423055198
		53 2 0.9010066786 1.4780267710 21.7423055198
		54 2 -0.9010066786 1.4780267710 21.7423055198
		55 1 0.0000000000 0.0000000000 23.0212646681
		56 2 0.9010066786 -0.6310205743 23.0212646681
		57 2 -0.9010066786 -0.6310205743 23.0212646681
		58 1 0.0000000000 0.8470061967 24.3002238163
		59 2 0.9010066786 1.4780267710 24.3002238163
		60 2 -0.9010066786 1.4780267710 24.3002238163