(7579964d) · Commits · 郑智淋 / lammps

examples/kim/log.kim.lj.27Jul14.ubuntu.1

deleted100644 → 0

+0 −29

Original line number	Diff line number	Diff line
		LAMMPS (22 Jul 2014)
		Lattice spacing in x,y,z = 4.43 4.43 4.43
		Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
		1 by 1 by 1 MPI processor grid
		Created 32000 atoms
		Setting up run ...
		Memory usage per processor = 9.43789 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 200 -741.55469 0 85.684388 -34.939092
		100 108.37517 -362.56658 0 85.694308 3963.7892
		Loop time of 4.75245 on 1 procs for 100 steps with 32000 atoms

		Pair time (%) = 4.01667 (84.518)
		Neigh time (%) = 0.625528 (13.1622)
		Comm time (%) = 0.0258038 (0.542958)
		Outpt time (%) = 0.000221968 (0.0046706)
		Other time (%) = 0.0842211 (1.77216)

		Nlocal: 32000 ave 32000 max 32000 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 20131 ave 20131 max 20131 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 2092355
		Ave neighs/atom = 65.3861
		Neighbor list builds = 5
		Dangerous builds = 0

deleted100644 → 0

+0 −29

Original line number	Diff line number	Diff line
		LAMMPS (22 Jul 2014)
		Lattice spacing in x,y,z = 4.43 4.43 4.43
		Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
		1 by 2 by 2 MPI processor grid
		Created 32000 atoms
		Setting up run ...
		Memory usage per processor = 4.70961 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 200 -741.55469 0 85.684388 -34.939092
		100 108.37517 -362.56658 0 85.694308 3963.7892
		Loop time of 5.90028 on 4 procs for 100 steps with 32000 atoms

		Pair time (%) = 3.60006 (61.0151)
		Neigh time (%) = 0.647729 (10.9779)
		Comm time (%) = 1.53499 (26.0156)
		Outpt time (%) = 0.000967205 (0.0163925)
		Other time (%) = 0.116533 (1.97503)

		Nlocal: 8000 ave 8010 max 7989 min
		Histogram: 1 0 0 0 0 2 0 0 0 1
		Nghost: 9240.25 ave 9249 max 9228 min
		Histogram: 1 0 0 0 1 0 0 0 0 2
		Neighs: 555266 ave 555920 max 554805 min
		Histogram: 2 0 0 0 0 1 0 0 0 1

		Total # of neighbors = 2221065
		Ave neighs/atom = 69.4083
		Neighbor list builds = 5
		Dangerous builds = 0

deleted100644 → 0

+0 −29

Original line number	Diff line number	Diff line
		LAMMPS (22 Jul 2014)
		Lattice spacing in x,y,z = 4.43 4.43 4.43
		Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
		1 by 1 by 1 MPI processor grid
		Created 32000 atoms
		Setting up run ...
		Memory usage per processor = 9.18789 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 200 -741.55469 0 85.684388 -34.939092
		100 108.37517 -362.56658 0 85.694308 3963.7892
		Loop time of 3.54831 on 1 procs for 100 steps with 32000 atoms

		Pair time (%) = 3.08427 (86.9224)
		Neigh time (%) = 0.360906 (10.1712)
		Comm time (%) = 0.0227935 (0.642378)
		Outpt time (%) = 0.000263929 (0.00743818)
		Other time (%) = 0.08007 (2.25657)

		Nlocal: 32000 ave 32000 max 32000 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 20131 ave 20131 max 20131 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 1889091
		Ave neighs/atom = 59.0341
		Neighbor list builds = 5
		Dangerous builds = 0

deleted100644 → 0

+0 −29

Original line number	Diff line number	Diff line
		LAMMPS (22 Jul 2014)
		Lattice spacing in x,y,z = 4.43 4.43 4.43
		Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
		1 by 2 by 2 MPI processor grid
		Created 32000 atoms
		Setting up run ...
		Memory usage per processor = 4.58461 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 200 -741.55469 0 85.684388 -34.939092
		100 108.37517 -362.56658 0 85.694308 3963.7892
		Loop time of 4.39234 on 4 procs for 100 steps with 32000 atoms

		Pair time (%) = 2.46061 (56.0206)
		Neigh time (%) = 0.355866 (8.10198)
		Comm time (%) = 1.4468 (32.9392)
		Outpt time (%) = 0.00400174 (0.0911073)
		Other time (%) = 0.125055 (2.84712)

		Nlocal: 8000 ave 8010 max 7989 min
		Histogram: 1 0 0 0 0 2 0 0 0 1
		Nghost: 9240.25 ave 9249 max 9228 min
		Histogram: 1 0 0 0 1 0 0 0 0 2
		Neighs: 472273 ave 473390 max 471652 min
		Histogram: 2 0 0 1 0 0 0 0 0 1

		Total # of neighbors = 1889091
		Ave neighs/atom = 59.0341
		Neighbor list builds = 5
		Dangerous builds = 0