log.26Jun12.fene.1
775e8f3cc8f5lammm-master

log.26Jun12.fene.1
View Options

			LAMMPS (29 Jun 2012)
			# FENE beadspring benchmark

			units lj
			atom_style bond
			special_bonds fene

			read_data data.fene
			1 = max bonds/atom
			orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
			1 by 1 by 1 MPI processor grid
			32000 atoms
			32000 velocities
			31680 bonds
			2 = max # of 1-2 neighbors
			2 = max # of special neighbors

			neighbor 0.4 bin
			neigh_modify delay 5 every 1

			bond_style fene
			bond_coeff 1 30.0 1.5 1.0 1.0

			pair_style lj/cut 1.12
			pair_modify shift yes
			pair_coeff 1 1 1.0 1.0 1.12

			fix 1 all nve
			fix 2 all langevin 1.0 1.0 10.0 904297

			timestep 0.012

			run 100
			Memory usage per processor = 11.5156 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
			100 0.9729966 0.4361122 20.507698 22.40326 4.6548819
			Loop time of 0.916534 on 1 procs for 100 steps with 32000 atoms

			Pair time (%) = 0.200358 (21.8604)
			Bond time (%) = 0.0873125 (9.52637)
			Neigh time (%) = 0.367993 (40.1505)
			Comm time (%) = 0.0293641 (3.20382)
			Outpt time (%) = 0.000102043 (0.0111336)
			Other time (%) = 0.231404 (25.2478)

			Nlocal: 32000 ave 32000 max 32000 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 9493 ave 9493 max 9493 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 155873 ave 155873 max 155873 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 155873
			Ave neighs/atom = 4.87103
			Ave special neighs/atom = 1.98
			Neighbor list builds = 20
			Dangerous builds = 20