lj_coul.cpu.log
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lj_coul.cpu.log
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			LAMMPS (25 Oct 2011)
			using 1 OpenMP thread(s) per MPI task
			variable x index 1
			variable y index 1
			variable z index 1

			variable xx equal 10*$x
			variable xx equal 10*1
			variable yy equal 10*$y
			variable yy equal 10*1
			variable zz equal 10*$z
			variable zz equal 10*1

			units lj
			atom_style charge
			newton off
			lattice fcc 0.8442
			Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
			region box block 0 ${xx} 0 ${yy} 0 ${zz}
			region box block 0 10 0 ${yy} 0 ${zz}
			region box block 0 10 0 10 0 ${zz}
			region box block 0 10 0 10 0 10
			create_box 2 box
			Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
			1 by 1 by 3 processor grid
			create_atoms 1 box
			Created 4000 atoms

			set group all type/fraction 2 0.5 14992
			1988 settings made for type/fraction
			group one type 1
			2012 atoms in group one
			group two type 2
			1988 atoms in group two
			set group one charge 0.9
			2012 settings made for charge
			set group two charge -0.9
			1988 settings made for charge

			mass 1 1.0
			mass 2 1.1

			velocity all create 1.44 87287 loop geom

			pair_style lj/cut/coul/cut 2.5 5.0
			pair_coeff 1 1 1.0 1.0
			pair_coeff 1 2 1.1 1.2
			pair_coeff 2 2 1.2 1.3

			neighbor 0.3 bin
			neigh_modify delay 0 every 20 check no

			fix 1 all nve

			timestep 0.003
			thermo 100
			thermo_style custom step temp evdwl ecoul epair etotal press

			run 400
			Memory usage per processor = 5.50989 Mbytes
			Step Temp E_vdwl E_coul E_pair TotEng Press
			0 1.44 4.3491417 0.010296705 4.3594384 6.5188984 71.235158
			100 2.0094766 3.4236937 0.027432342 3.4511261 6.4645874 68.193586
			200 2.0466611 3.3576513 0.029421913 3.3870732 6.4562974 68.054608
			300 2.0750364 3.2995161 0.030520601 3.3300367 6.4418132 67.928432
			400 2.1165761 3.2384172 0.023075366 3.2614926 6.435563 67.746003
			Loop time of 7.1564 on 3 procs (3 MPI x 1 OpenMP) for 400 steps with 4000 atoms

			Pair time (%) = 6.41299 (89.6118)
			Neigh time (%) = 0.525204 (7.33894)
			Comm time (%) = 0.20122 (2.81174)
			Outpt time (%) = 0.00431482 (0.0602931)
			Other time (%) = 0.0126795 (0.177177)

			Nlocal: 1333.33 ave 1358 max 1320 min
			Histogram: 2 0 0 0 0 0 0 0 0 1
			Nghost: 9018 ave 9078 max 8965 min
			Histogram: 1 0 0 0 1 0 0 0 0 1
			Neighs: 531930 ave 537587 max 527296 min
			Histogram: 1 0 0 1 0 0 0 0 0 1

			Total # of neighbors = 1595790
			Ave neighs/atom = 398.947
			Neighbor list builds = 20
			Dangerous builds = 0

lammps/test/lj_coul.cpu.log4d96e85601aemaster

lj_coul.cpu.logView Options

lammps/test/lj_coul.cpu.log
4d96e85601aemaster

lj_coul.cpu.log
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