log.melt-8m-1t
ea53d3582ad5lammps-icms

log.melt-8m-1t
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)
			2 by 2 by 2 processor grid
			using 1 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 = 2.19757 Mbytes
			Step Temp E_pair E_mol TotEng Press
			0 3 -6.7733681 0 -2.2735087 -3.7027964
			50 1.6666768 -4.7812563 0 -2.2813192 5.689062
			100 1.6514887 -4.7574045 0 -2.2802489 5.8004301
			150 1.6522059 -4.7582247 0 -2.2799933 5.8119807
			200 1.6454345 -4.7482752 0 -2.2802006 5.857878
			250 1.6500416 -4.7553505 0 -2.2803655 5.833596
			Loop time of 2.7729 on 8 procs / 1 threads for 250 steps with 32000 atoms

			Pair time (%) = 1.2529 (45.1839)
			Neigh time (%) = 0.163493 (5.89612)
			Comm time (%) = 0.638338 (23.0206)
			Outpt time (%) = 0.658093 (23.733)
			Other time (%) = 0.0600695 (2.16631)

			Nlocal: 4000 ave 4030 max 3977 min
			Histogram: 1 1 0 2 2 0 1 0 0 1
			Nghost: 5491 ave 5529 max 5467 min
			Histogram: 1 1 3 0 0 0 2 0 0 1
			Neighs: 151500 ave 152183 max 150724 min
			Histogram: 1 0 0 3 0 1 0 1 1 1

			Total # of neighbors = 1212002
			Ave neighs/atom = 37.8751
			Neighbor list builds = 12
			Dangerous builds = 0
			#run_test