log.lammps.1
6303826d2969lammm-master-deprecated

log.lammps.1
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			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