log.melt-2m-4t
006d63d78a92lammps-icms

log.melt-2m-4t
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 2 processor grid
			using 4 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 = 6.94441 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 2.94457 on 2 procs / 4 threads for 250 steps with 32000 atoms

			Pair time (%) = 1.52001 (51.6206)
			Neigh time (%) = 0.492539 (16.727)
			Comm time (%) = 0.314722 (10.6882)
			Outpt time (%) = 0.515196 (17.4965)
			Other time (%) = 0.102108 (3.46767)

			Nlocal: 16000 ave 16022 max 15978 min
			Histogram: 1 0 0 0 0 0 0 0 0 1
			Nghost: 13070.5 ave 13079 max 13062 min
			Histogram: 1 0 0 0 0 0 0 0 0 1
			Neighs: 606380 ave 612120 max 600640 min
			Histogram: 1 0 0 0 0 0 0 0 0 1

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