log.lammps.4
65bcbb90734blammm-master-deprecated

log.lammps.4
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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 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