update kolmogorov-crespi examples (c398eb6b) · Commits · 郑智淋 / lammps

examples/USER/misc/kolmogorov_crespi/data.bilayer-graphene

deleted100644 → 0

+0 −266

Original line number	Diff line number	Diff line
		info: xyz2data 18:31, Mon 27-02-2017
		256 atoms
		2 atom types

		0.00000000 17.04000000 xlo xhi
		0.00000000 19.67609717 ylo yhi
		-20.00000000 40.00000000 zlo zhi

		Atoms

		1 1 0.00000000 0.00000000 0.00000000
		2 1 1.42000000 0.00000000 0.00000000
		3 2 1.42000000 0.00000000 3.30000000
		4 2 2.84000000 0.00000000 3.30000000
		5 1 2.13000000 1.22975607 0.00000000
		6 1 3.55000000 1.22975607 0.00000000
		7 2 3.55000000 1.22975607 3.30000000
		8 2 4.97000000 1.22975607 3.30000000
		9 1 0.00000000 2.45951215 0.00000000
		10 1 1.42000000 2.45951215 0.00000000
		11 2 1.42000000 2.45951215 3.30000000
		12 2 2.84000000 2.45951215 3.30000000
		13 1 2.13000000 3.68926822 0.00000000
		14 1 3.55000000 3.68926822 0.00000000
		15 2 3.55000000 3.68926822 3.30000000
		16 2 4.97000000 3.68926822 3.30000000
		17 1 0.00000000 4.91902429 0.00000000
		18 1 1.42000000 4.91902429 0.00000000
		19 2 1.42000000 4.91902429 3.30000000
		20 2 2.84000000 4.91902429 3.30000000
		21 1 2.13000000 6.14878037 0.00000000
		22 1 3.55000000 6.14878037 0.00000000
		23 2 3.55000000 6.14878037 3.30000000
		24 2 4.97000000 6.14878037 3.30000000
		25 1 0.00000000 7.37853644 0.00000000
		26 1 1.42000000 7.37853644 0.00000000
		27 2 1.42000000 7.37853644 3.30000000
		28 2 2.84000000 7.37853644 3.30000000
		29 1 2.13000000 8.60829251 0.00000000
		30 1 3.55000000 8.60829251 0.00000000
		31 2 3.55000000 8.60829251 3.30000000
		32 2 4.97000000 8.60829251 3.30000000
		33 1 0.00000000 9.83804859 0.00000000
		34 1 1.42000000 9.83804859 0.00000000
		35 2 1.42000000 9.83804859 3.30000000
		36 2 2.84000000 9.83804859 3.30000000
		37 1 2.13000000 11.06780466 0.00000000
		38 1 3.55000000 11.06780466 0.00000000
		39 2 3.55000000 11.06780466 3.30000000
		40 2 4.97000000 11.06780466 3.30000000
		41 1 0.00000000 12.29756073 0.00000000
		42 1 1.42000000 12.29756073 0.00000000
		43 2 1.42000000 12.29756073 3.30000000
		44 2 2.84000000 12.29756073 3.30000000
		45 1 2.13000000 13.52731681 0.00000000
		46 1 3.55000000 13.52731681 0.00000000
		47 2 3.55000000 13.52731681 3.30000000
		48 2 4.97000000 13.52731681 3.30000000
		49 1 0.00000000 14.75707288 0.00000000
		50 1 1.42000000 14.75707288 0.00000000
		51 2 1.42000000 14.75707288 3.30000000
		52 2 2.84000000 14.75707288 3.30000000
		53 1 2.13000000 15.98682895 0.00000000
		54 1 3.55000000 15.98682895 0.00000000
		55 2 3.55000000 15.98682895 3.30000000
		56 2 4.97000000 15.98682895 3.30000000
		57 1 0.00000000 17.21658503 0.00000000
		58 1 1.42000000 17.21658503 0.00000000
		59 2 1.42000000 17.21658503 3.30000000
		60 2 2.84000000 17.21658503 3.30000000
		61 1 2.13000000 18.44634110 0.00000000
		62 1 3.55000000 18.44634110 0.00000000
		63 2 3.55000000 18.44634110 3.30000000
		64 2 4.97000000 18.44634110 3.30000000
		65 1 4.26000000 0.00000000 0.00000000
		66 1 5.68000000 0.00000000 0.00000000
		67 2 5.68000000 0.00000000 3.30000000
		68 2 7.10000000 0.00000000 3.30000000
		69 1 6.39000000 1.22975607 0.00000000
		70 1 7.81000000 1.22975607 0.00000000
		71 2 7.81000000 1.22975607 3.30000000
		72 2 9.23000000 1.22975607 3.30000000
		73 1 4.26000000 2.45951215 0.00000000
		74 1 5.68000000 2.45951215 0.00000000
		75 2 5.68000000 2.45951215 3.30000000
		76 2 7.10000000 2.45951215 3.30000000
		77 1 6.39000000 3.68926822 0.00000000
		78 1 7.81000000 3.68926822 0.00000000
		79 2 7.81000000 3.68926822 3.30000000
		80 2 9.23000000 3.68926822 3.30000000
		81 1 4.26000000 4.91902429 0.00000000
		82 1 5.68000000 4.91902429 0.00000000
		83 2 5.68000000 4.91902429 3.30000000
		84 2 7.10000000 4.91902429 3.30000000
		85 1 6.39000000 6.14878037 0.00000000
		86 1 7.81000000 6.14878037 0.00000000
		87 2 7.81000000 6.14878037 3.30000000
		88 2 9.23000000 6.14878037 3.30000000
		89 1 4.26000000 7.37853644 0.00000000
		90 1 5.68000000 7.37853644 0.00000000
		91 2 5.68000000 7.37853644 3.30000000
		92 2 7.10000000 7.37853644 3.30000000
		93 1 6.39000000 8.60829251 0.00000000
		94 1 7.81000000 8.60829251 0.00000000
		95 2 7.81000000 8.60829251 3.30000000
		96 2 9.23000000 8.60829251 3.30000000
		97 1 4.26000000 9.83804859 0.00000000
		98 1 5.68000000 9.83804859 0.00000000
		99 2 5.68000000 9.83804859 3.30000000
		100 2 7.10000000 9.83804859 3.30000000
		101 1 6.39000000 11.06780466 0.00000000
		102 1 7.81000000 11.06780466 0.00000000
		103 2 7.81000000 11.06780466 3.30000000
		104 2 9.23000000 11.06780466 3.30000000
		105 1 4.26000000 12.29756073 0.00000000
		106 1 5.68000000 12.29756073 0.00000000
		107 2 5.68000000 12.29756073 3.30000000
		108 2 7.10000000 12.29756073 3.30000000
		109 1 6.39000000 13.52731681 0.00000000
		110 1 7.81000000 13.52731681 0.00000000
		111 2 7.81000000 13.52731681 3.30000000
		112 2 9.23000000 13.52731681 3.30000000
		113 1 4.26000000 14.75707288 0.00000000
		114 1 5.68000000 14.75707288 0.00000000
		115 2 5.68000000 14.75707288 3.30000000
		116 2 7.10000000 14.75707288 3.30000000
		117 1 6.39000000 15.98682895 0.00000000
		118 1 7.81000000 15.98682895 0.00000000
		119 2 7.81000000 15.98682895 3.30000000
		120 2 9.23000000 15.98682895 3.30000000
		121 1 4.26000000 17.21658503 0.00000000
		122 1 5.68000000 17.21658503 0.00000000
		123 2 5.68000000 17.21658503 3.30000000
		124 2 7.10000000 17.21658503 3.30000000
		125 1 6.39000000 18.44634110 0.00000000
		126 1 7.81000000 18.44634110 0.00000000
		127 2 7.81000000 18.44634110 3.30000000
		128 2 9.23000000 18.44634110 3.30000000
		129 1 8.52000000 0.00000000 0.00000000
		130 1 9.94000000 0.00000000 0.00000000
		131 2 9.94000000 0.00000000 3.30000000
		132 2 11.36000000 0.00000000 3.30000000
		133 1 10.65000000 1.22975607 0.00000000
		134 1 12.07000000 1.22975607 0.00000000
		135 2 12.07000000 1.22975607 3.30000000
		136 2 13.49000000 1.22975607 3.30000000
		137 1 8.52000000 2.45951215 0.00000000
		138 1 9.94000000 2.45951215 0.00000000
		139 2 9.94000000 2.45951215 3.30000000
		140 2 11.36000000 2.45951215 3.30000000
		141 1 10.65000000 3.68926822 0.00000000
		142 1 12.07000000 3.68926822 0.00000000
		143 2 12.07000000 3.68926822 3.30000000
		144 2 13.49000000 3.68926822 3.30000000
		145 1 8.52000000 4.91902429 0.00000000
		146 1 9.94000000 4.91902429 0.00000000
		147 2 9.94000000 4.91902429 3.30000000
		148 2 11.36000000 4.91902429 3.30000000
		149 1 10.65000000 6.14878037 0.00000000
		150 1 12.07000000 6.14878037 0.00000000
		151 2 12.07000000 6.14878037 3.30000000
		152 2 13.49000000 6.14878037 3.30000000
		153 1 8.52000000 7.37853644 0.00000000
		154 1 9.94000000 7.37853644 0.00000000
		155 2 9.94000000 7.37853644 3.30000000
		156 2 11.36000000 7.37853644 3.30000000
		157 1 10.65000000 8.60829251 0.00000000
		158 1 12.07000000 8.60829251 0.00000000
		159 2 12.07000000 8.60829251 3.30000000
		160 2 13.49000000 8.60829251 3.30000000
		161 1 8.52000000 9.83804859 0.00000000
		162 1 9.94000000 9.83804859 0.00000000
		163 2 9.94000000 9.83804859 3.30000000
		164 2 11.36000000 9.83804859 3.30000000
		165 1 10.65000000 11.06780466 0.00000000
		166 1 12.07000000 11.06780466 0.00000000
		167 2 12.07000000 11.06780466 3.30000000
		168 2 13.49000000 11.06780466 3.30000000
		169 1 8.52000000 12.29756073 0.00000000
		170 1 9.94000000 12.29756073 0.00000000
		171 2 9.94000000 12.29756073 3.30000000
		172 2 11.36000000 12.29756073 3.30000000
		173 1 10.65000000 13.52731681 0.00000000
		174 1 12.07000000 13.52731681 0.00000000
		175 2 12.07000000 13.52731681 3.30000000
		176 2 13.49000000 13.52731681 3.30000000
		177 1 8.52000000 14.75707288 0.00000000
		178 1 9.94000000 14.75707288 0.00000000
		179 2 9.94000000 14.75707288 3.30000000
		180 2 11.36000000 14.75707288 3.30000000
		181 1 10.65000000 15.98682895 0.00000000
		182 1 12.07000000 15.98682895 0.00000000
		183 2 12.07000000 15.98682895 3.30000000
		184 2 13.49000000 15.98682895 3.30000000
		185 1 8.52000000 17.21658503 0.00000000
		186 1 9.94000000 17.21658503 0.00000000
		187 2 9.94000000 17.21658503 3.30000000
		188 2 11.36000000 17.21658503 3.30000000
		189 1 10.65000000 18.44634110 0.00000000
		190 1 12.07000000 18.44634110 0.00000000
		191 2 12.07000000 18.44634110 3.30000000
		192 2 13.49000000 18.44634110 3.30000000
		193 1 12.78000000 0.00000000 0.00000000
		194 1 14.20000000 0.00000000 0.00000000
		195 2 14.20000000 0.00000000 3.30000000
		196 2 15.62000000 0.00000000 3.30000000
		197 1 14.91000000 1.22975607 0.00000000
		198 1 16.33000000 1.22975607 0.00000000
		199 2 16.33000000 1.22975607 3.30000000
		200 2 17.75000000 1.22975607 3.30000000
		201 1 12.78000000 2.45951215 0.00000000
		202 1 14.20000000 2.45951215 0.00000000
		203 2 14.20000000 2.45951215 3.30000000
		204 2 15.62000000 2.45951215 3.30000000
		205 1 14.91000000 3.68926822 0.00000000
		206 1 16.33000000 3.68926822 0.00000000
		207 2 16.33000000 3.68926822 3.30000000
		208 2 17.75000000 3.68926822 3.30000000
		209 1 12.78000000 4.91902429 0.00000000
		210 1 14.20000000 4.91902429 0.00000000
		211 2 14.20000000 4.91902429 3.30000000
		212 2 15.62000000 4.91902429 3.30000000
		213 1 14.91000000 6.14878037 0.00000000
		214 1 16.33000000 6.14878037 0.00000000
		215 2 16.33000000 6.14878037 3.30000000
		216 2 17.75000000 6.14878037 3.30000000
		217 1 12.78000000 7.37853644 0.00000000
		218 1 14.20000000 7.37853644 0.00000000
		219 2 14.20000000 7.37853644 3.30000000
		220 2 15.62000000 7.37853644 3.30000000
		221 1 14.91000000 8.60829251 0.00000000
		222 1 16.33000000 8.60829251 0.00000000
		223 2 16.33000000 8.60829251 3.30000000
		224 2 17.75000000 8.60829251 3.30000000
		225 1 12.78000000 9.83804859 0.00000000
		226 1 14.20000000 9.83804859 0.00000000
		227 2 14.20000000 9.83804859 3.30000000
		228 2 15.62000000 9.83804859 3.30000000
		229 1 14.91000000 11.06780466 0.00000000
		230 1 16.33000000 11.06780466 0.00000000
		231 2 16.33000000 11.06780466 3.30000000
		232 2 17.75000000 11.06780466 3.30000000
		233 1 12.78000000 12.29756073 0.00000000
		234 1 14.20000000 12.29756073 0.00000000
		235 2 14.20000000 12.29756073 3.30000000
		236 2 15.62000000 12.29756073 3.30000000
		237 1 14.91000000 13.52731681 0.00000000
		238 1 16.33000000 13.52731681 0.00000000
		239 2 16.33000000 13.52731681 3.30000000
		240 2 17.75000000 13.52731681 3.30000000
		241 1 12.78000000 14.75707288 0.00000000
		242 1 14.20000000 14.75707288 0.00000000
		243 2 14.20000000 14.75707288 3.30000000
		244 2 15.62000000 14.75707288 3.30000000
		245 1 14.91000000 15.98682895 0.00000000
		246 1 16.33000000 15.98682895 0.00000000
		247 2 16.33000000 15.98682895 3.30000000
		248 2 17.75000000 15.98682895 3.30000000
		249 1 12.78000000 17.21658503 0.00000000
		250 1 14.20000000 17.21658503 0.00000000
		251 2 14.20000000 17.21658503 3.30000000
		252 2 15.62000000 17.21658503 3.30000000
		253 1 14.91000000 18.44634110 0.00000000
		254 1 16.33000000 18.44634110 0.00000000
		255 2 16.33000000 18.44634110 3.30000000
		256 2 17.75000000 18.44634110 3.30000000

examples/USER/misc/kolmogorov_crespi/data.graphene-adsorbant

deleted100644 → 0

+0 −139

Original line number	Diff line number	Diff line
		info: xyz2data 11:52, Tue 28-02-2017
		129 atoms
		2 atom types

		0.00000000 17.04000000 xlo xhi
		0.00000000 19.67609717 ylo yhi
		-10.00000000 40.00000000 zlo zhi

		Atoms

		1 1 0.00000000 0.00000000 0.00000000
		2 1 1.42000000 0.00000000 0.00000000
		3 1 2.13000000 1.22975607 0.00000000
		4 1 3.55000000 1.22975607 0.00000000
		5 1 0.00000000 2.45951215 0.00000000
		6 1 1.42000000 2.45951215 0.00000000
		7 1 2.13000000 3.68926822 0.00000000
		8 1 3.55000000 3.68926822 0.00000000
		9 1 0.00000000 4.91902429 0.00000000
		10 1 1.42000000 4.91902429 0.00000000
		11 1 2.13000000 6.14878037 0.00000000
		12 1 3.55000000 6.14878037 0.00000000
		13 1 0.00000000 7.37853644 0.00000000
		14 1 1.42000000 7.37853644 0.00000000
		15 1 2.13000000 8.60829251 0.00000000
		16 1 3.55000000 8.60829251 0.00000000
		17 1 0.00000000 9.83804859 0.00000000
		18 1 1.42000000 9.83804859 0.00000000
		19 1 2.13000000 11.06780466 0.00000000
		20 1 3.55000000 11.06780466 0.00000000
		21 1 0.00000000 12.29756073 0.00000000
		22 1 1.42000000 12.29756073 0.00000000
		23 1 2.13000000 13.52731681 0.00000000
		24 1 3.55000000 13.52731681 0.00000000
		25 1 0.00000000 14.75707288 0.00000000
		26 1 1.42000000 14.75707288 0.00000000
		27 1 2.13000000 15.98682895 0.00000000
		28 1 3.55000000 15.98682895 0.00000000
		29 1 0.00000000 17.21658503 0.00000000
		30 1 1.42000000 17.21658503 0.00000000
		31 1 2.13000000 18.44634110 0.00000000
		32 1 3.55000000 18.44634110 0.00000000
		33 1 4.26000000 0.00000000 0.00000000
		34 1 5.68000000 0.00000000 0.00000000
		35 1 6.39000000 1.22975607 0.00000000
		36 1 7.81000000 1.22975607 0.00000000
		37 1 4.26000000 2.45951215 0.00000000
		38 1 5.68000000 2.45951215 0.00000000
		39 1 6.39000000 3.68926822 0.00000000
		40 1 7.81000000 3.68926822 0.00000000
		41 1 4.26000000 4.91902429 0.00000000
		42 1 5.68000000 4.91902429 0.00000000
		43 1 6.39000000 6.14878037 0.00000000
		44 1 7.81000000 6.14878037 0.00000000
		45 1 4.26000000 7.37853644 0.00000000
		46 1 5.68000000 7.37853644 0.00000000
		47 1 6.39000000 8.60829251 0.00000000
		48 1 7.81000000 8.60829251 0.00000000
		49 1 4.26000000 9.83804859 0.00000000
		50 1 5.68000000 9.83804859 0.00000000
		51 1 6.39000000 11.06780466 0.00000000
		52 1 7.81000000 11.06780466 0.00000000
		53 1 4.26000000 12.29756073 0.00000000
		54 1 5.68000000 12.29756073 0.00000000
		55 1 6.39000000 13.52731681 0.00000000
		56 1 7.81000000 13.52731681 0.00000000
		57 1 4.26000000 14.75707288 0.00000000
		58 1 5.68000000 14.75707288 0.00000000
		59 1 6.39000000 15.98682895 0.00000000
		60 1 7.81000000 15.98682895 0.00000000
		61 1 4.26000000 17.21658503 0.00000000
		62 1 5.68000000 17.21658503 0.00000000
		63 1 6.39000000 18.44634110 0.00000000
		64 1 7.81000000 18.44634110 0.00000000
		65 1 8.52000000 0.00000000 0.00000000
		66 1 9.94000000 0.00000000 0.00000000
		67 1 10.65000000 1.22975607 0.00000000
		68 1 12.07000000 1.22975607 0.00000000
		69 1 8.52000000 2.45951215 0.00000000
		70 1 9.94000000 2.45951215 0.00000000
		71 1 10.65000000 3.68926822 0.00000000
		72 1 12.07000000 3.68926822 0.00000000
		73 1 8.52000000 4.91902429 0.00000000
		74 1 9.94000000 4.91902429 0.00000000
		75 1 10.65000000 6.14878037 0.00000000
		76 1 12.07000000 6.14878037 0.00000000
		77 1 8.52000000 7.37853644 0.00000000
		78 1 9.94000000 7.37853644 0.00000000
		79 1 10.65000000 8.60829251 0.00000000
		80 1 12.07000000 8.60829251 0.00000000
		81 1 8.52000000 9.83804859 0.00000000
		82 1 9.94000000 9.83804859 0.00000000
		83 1 10.65000000 11.06780466 0.00000000
		84 1 12.07000000 11.06780466 0.00000000
		85 1 8.52000000 12.29756073 0.00000000
		86 1 9.94000000 12.29756073 0.00000000
		87 1 10.65000000 13.52731681 0.00000000
		88 1 12.07000000 13.52731681 0.00000000
		89 1 8.52000000 14.75707288 0.00000000
		90 1 9.94000000 14.75707288 0.00000000
		91 1 10.65000000 15.98682895 0.00000000
		92 1 12.07000000 15.98682895 0.00000000
		93 1 8.52000000 17.21658503 0.00000000
		94 1 9.94000000 17.21658503 0.00000000
		95 1 10.65000000 18.44634110 0.00000000
		96 1 12.07000000 18.44634110 0.00000000
		97 1 12.78000000 0.00000000 0.00000000
		98 1 14.20000000 0.00000000 0.00000000
		99 1 14.91000000 1.22975607 0.00000000
		100 1 16.33000000 1.22975607 0.00000000
		101 1 12.78000000 2.45951215 0.00000000
		102 1 14.20000000 2.45951215 0.00000000
		103 1 14.91000000 3.68926822 0.00000000
		104 1 16.33000000 3.68926822 0.00000000
		105 1 12.78000000 4.91902429 0.00000000
		106 1 14.20000000 4.91902429 0.00000000
		107 1 14.91000000 6.14878037 0.00000000
		108 1 16.33000000 6.14878037 0.00000000
		109 1 12.78000000 7.37853644 0.00000000
		110 1 14.20000000 7.37853644 0.00000000
		111 1 14.91000000 8.60829251 0.00000000
		112 1 16.33000000 8.60829251 0.00000000
		113 1 12.78000000 9.83804859 0.00000000
		114 1 14.20000000 9.83804859 0.00000000
		115 1 14.91000000 11.06780466 0.00000000
		116 1 16.33000000 11.06780466 0.00000000
		117 1 12.78000000 12.29756073 0.00000000
		118 1 14.20000000 12.29756073 0.00000000
		119 1 14.91000000 13.52731681 0.00000000
		120 1 16.33000000 13.52731681 0.00000000
		121 1 12.78000000 14.75707288 0.00000000
		122 1 14.20000000 14.75707288 0.00000000
		123 1 14.91000000 15.98682895 0.00000000
		124 1 16.33000000 15.98682895 0.00000000
		125 1 12.78000000 17.21658503 0.00000000
		126 1 14.20000000 17.21658503 0.00000000
		127 1 14.91000000 18.44634110 0.00000000
		128 1 16.33000000 18.44634110 0.00000000
		129 2 10.00000000 10.00000000 3.30000000

examples/USER/misc/kolmogorov_crespi/in.atom-diffusion

deleted100644 → 0

+0 −45

Original line number	Diff line number	Diff line
		# Initialization
		units metal
		boundary p p p
		atom_style atomic
		processors * * 1 # domain decomposition over x and y

		# System and atom definition
		# we use 2 atom types so that inter- and intra-layer
		# interactions can be specified separately
		read_data data.graphene-adsorbant # read lammps data file
		mass 1 12.0107 # carbon mass (g/mole) \| membrane
		mass 2 12.0107 # carbon mass (g/mole) \| adsorbate
		# Neighbor update settings
		neighbor 2.0 bin
		neigh_modify every 1
		neigh_modify delay 0
		neigh_modify check yes
		# Separate atom groups
		group membrane type 1
		group adsorbant type 2

		######################## Potential defition ########################
		pair_style hybrid/overlay kolmogorov/crespi/z 14.0
		####################################################################
		pair_coeff * * none
		pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
		####################################################################

		#### Simulation settings ####
		timestep 0.0001
		fix thermostat adsorbant nve
		fix rigid_membrane membrane setforce 0 0 0
		compute COM1 membrane com
		compute COM2 adsorbant com
		############################

		# Output
		#dump 1 all xyz 100 trajec.xyz
		#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
		thermo 100
		thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
		thermo_modify line one format float %14.8f

		###### Run molecular dynamics ######
		run 10000

examples/USER/misc/kolmogorov_crespi/in.bilayer-graphene

deleted100644 → 0

+0 −45

Original line number	Diff line number	Diff line
		# Initialization
		units metal
		boundary p p p
		atom_style atomic
		processors * * 1 # domain decomposition over x and y

		# System and atom definition
		# we use 2 atom types so that inter- and intra-layer
		# interactions can be specified separately
		read_data data.bilayer-graphene # read lammps data file
		mass 1 12.0107 # carbon mass (g/mole) \| membrane
		mass 2 12.0107 # carbon mass (g/mole) \| adsorbate
		# Neighbor update settings
		neighbor 2.0 bin
		neigh_modify every 1
		neigh_modify delay 0
		neigh_modify check yes
		# Separate atom groups
		group membrane type 1
		group adsorbant type 2

		######################## Potential defition ########################
		pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
		####################################################################
		pair_coeff * * rebo CH.airebo C C # chemical
		pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range
		####################################################################

		#### Simulation settings ####
		timestep 0.0001
		velocity all create 300.0 12345
		fix thermostat all nve
		compute COM1 membrane com
		compute COM2 adsorbant com
		############################

		# Output
		#dump 1 all xyz 100 trajec.xyz
		#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
		thermo 10
		thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
		thermo_modify line one format float %14.8f

		###### Run molecular dynamics ######
		run 1000

examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene

+6 −6

Original line number	Diff line number	Diff line
		@@ -49,12 +49,12 @@ variable KC equal c_1

		# Output
		thermo 100
		thermo_style custom step cpu etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
		thermo_modify line one format float %.16f
		thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom
		thermo_modify line one format float %.10f
		thermo_modify flush yes norm no lost warn #ignore

		dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
		dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes
		#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu
		#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes

		###### Run molecular dynamics ######
		run 10000
		run 1000

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