(056693cc) · Commits · 郑智淋 / lammps

couple/lammps_quest/log.lammps.1

0 → 100644

+58 −0

Original line number	Diff line number	Diff line
		LAMMPS (20 Sep 2010)
		# LAMMPS input for coupling MD/Quantum

		units metal
		dimension 3
		atom_style atomic
		atom_modify sort 0 0.0

		lattice diamond 5.43
		Lattice spacing in x,y,z = 5.43 5.43 5.43
		region box block 0 1 0 1 0 1
		create_box 1 box
		Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
		1 by 1 by 1 processor grid
		create_atoms 1 box
		Created 8 atoms
		mass 1 28.08

		velocity all create 300.0 87293 loop geom

		fix 1 all nve
		fix 2 all external

		dump 1 all custom 1 dump.md id type x y z fx fy fz
		thermo 1
		run 10
		Memory usage per processor = 1.25982 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 300 0 0 0.2714463 1810.9378
		1 298.22165 0 0 0.26983722 1800.2029
		2 293.2839 0 0 0.26536943 1770.3964
		3 286.18537 0 0 0.25894654 1727.5464
		4 277.61576 0 0 0.25119258 1675.8163
		5 267.3325 0 0 0.24188807 1613.7418
		6 254.94702 0 0 0.23068142 1538.9774
		7 240.91176 0 0 0.21798202 1454.2541
		8 226.27996 0 0 0.20474287 1365.9298
		9 212.1059 0 0 0.19191788 1280.3687
		10 199.27609 0 0 0.18030919 1202.922
		Loop time of 80.663 on 1 procs for 10 steps with 8 atoms

		Pair time (%) = 0 (0)
		Neigh time (%) = 0 (0)
		Comm time (%) = 4.91142e-05 (6.08882e-05)
		Outpt time (%) = 0.00111485 (0.0013821)
		Other time (%) = 80.6618 (99.9986)

		Nlocal: 8 ave 8 max 8 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 10 ave 10 max 10 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 0
		Ave neighs/atom = 0
		Neighbor list builds = 0
		Dangerous builds = 0

0 → 100644

+58 −0

Original line number	Diff line number	Diff line
		LAMMPS (20 Sep 2010)
		# LAMMPS input for coupling MD/Quantum

		units metal
		dimension 3
		atom_style atomic
		atom_modify sort 0 0.0

		lattice diamond 5.43
		Lattice spacing in x,y,z = 5.43 5.43 5.43
		region box block 0 1 0 1 0 1
		create_box 1 box
		Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
		1 by 2 by 2 processor grid
		create_atoms 1 box
		Created 8 atoms
		mass 1 28.08

		velocity all create 300.0 87293 loop geom

		fix 1 all nve
		fix 2 all external

		dump 1 all custom 1 dump.md id type x y z fx fy fz
		thermo 1
		run 10
		Memory usage per processor = 1.25928 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 300 0 0 0.2714463 1810.9378
		1 298.22166 0 0 0.26983722 1800.2029
		2 293.28391 0 0 0.26536944 1770.3964
		3 286.18538 0 0 0.25894655 1727.5464
		4 277.61578 0 0 0.25119259 1675.8164
		5 267.33252 0 0 0.24188809 1613.7419
		6 254.94703 0 0 0.23068143 1538.9774
		7 240.91175 0 0 0.21798202 1454.254
		8 226.27997 0 0 0.20474287 1365.9299
		9 212.10594 0 0 0.19191791 1280.3689
		10 199.27613 0 0 0.18030923 1202.9223
		Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms

		Pair time (%) = 0 (0)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.000365376 (0.000457718)
		Outpt time (%) = 0.00169969 (0.00212925)
		Other time (%) = 79.8236 (99.9974)

		Nlocal: 2 ave 2 max 2 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Nghost: 5 ave 5 max 5 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Histogram: 4 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 0
		Ave neighs/atom = 0
		Neighbor list builds = 0
		Dangerous builds = 0