log.melt-1m-8t
5d864bac8b65lammm-master-deprecated

log.melt-1m-8t
View Options

			LAMMPS (5 Jun 2010-ICMS)
			# 3d Lennard-Jones melt

			units lj
			atom_style atomic

			lattice fcc 0.8442
			Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
			region box block 0 20 0 20 0 20
			create_box 1 box
			Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
			1 by 1 by 1 processor grid
			using 8 OpenMP thread(s) per MPI task
			create_atoms 1 box
			Created 32000 atoms
			mass 1 1.0

			velocity all create 3.0 87287

			pair_style lj/cut/omp 2.5
			pair_coeff 1 1 1.0 1.0 2.5

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all nve

			dump id all atom 50 dump.melt

			thermo 50
			#run_test
			run 250
			Memory usage per processor = 12.7622 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 3 -6.7733681 0 -2.2735087 -3.7027964
			50 1.6634568 -4.7767061 0 -2.2815989 5.7060587
			100 1.6411943 -4.741815 0 -2.2801004 5.8702166
			150 1.6434235 -4.7448489 0 -2.2797906 5.868853
			200 1.6427413 -4.7436699 0 -2.279635 5.8804726
			250 1.6373146 -4.7362602 0 -2.2803651 5.8998494
			Loop time of 3.51489 on 1 procs / 8 threads for 250 steps with 32000 atoms

			Pair time (%) = 1.89237 (53.8386)
			Neigh time (%) = 0.929513 (26.445)
			Comm time (%) = 0.0697086 (1.98323)
			Outpt time (%) = 0.439154 (12.4941)
			Other time (%) = 0.184149 (5.2391)

			Nlocal: 32000 ave 32000 max 32000 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Nghost: 18806 ave 18806 max 18806 min
			Histogram: 1 0 0 0 0 0 0 0 0 0
			Neighs: 1.21276e+06 ave 1.21276e+06 max 1.21276e+06 min
			Histogram: 1 0 0 0 0 0 0 0 0 0

			Total # of neighbors = 1212760
			Ave neighs/atom = 37.8987
			Neighbor list builds = 12
			Dangerous builds = 0
			#run_test