(91b9736e) · Commits · 郑智淋 / lammps

couple/simple/log.simple.c++.1

0 → 100644

+124 −0

Original line number	Diff line number	Diff line
		LAMMPS (20 Sep 2010)
		# 3d Lennard-Jones melt



		units lj

		atom_style atomic

		atom_modify map array



		lattice fcc 0.8442

		Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
		region box block 0 4 0 4 0 4

		create_box 1 box

		Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
		1 by 1 by 1 processor grid
		create_atoms 1 box

		Created 256 atoms
		mass 1 1.0



		velocity all create 1.44 87287 loop geom



		pair_style lj/cut 2.5

		pair_coeff 1 1 1.0 1.0 2.5



		neighbor 0.3 bin

		neigh_modify delay 0 every 20 check no



		fix 1 all nve



		run 10

		Memory usage per processor = 1.50139 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 1.44 -6.7733681 0 -4.6218056 -5.0244179
		10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
		Loop time of 0.00370193 on 1 procs for 10 steps with 256 atoms

		Pair time (%) = 0.00340414 (91.9559)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.000165701 (4.47607)
		Outpt time (%) = 2.31266e-05 (0.624718)
		Other time (%) = 0.000108957 (2.94326)

		Nlocal: 256 ave 256 max 256 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1431 ave 1431 max 1431 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 9984 ave 9984 max 9984 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 9984
		Ave neighs/atom = 39
		Neighbor list builds = 0
		Dangerous builds = 0


		run 10
		Memory usage per processor = 1.50139 Mbytes
		Step Temp E_pair E_mol TotEng Press
		10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
		20 0.6239063 -5.557644 0 -4.6254403 0.97451173
		Loop time of 0.00365806 on 1 procs for 10 steps with 256 atoms

		Pair time (%) = 0.0033741 (92.2375)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.000161886 (4.42547)
		Outpt time (%) = 1.09673e-05 (0.299811)
		Other time (%) = 0.000111103 (3.03722)

		Nlocal: 256 ave 256 max 256 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1431 ave 1431 max 1431 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 9952 ave 9952 max 9952 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 9952
		Ave neighs/atom = 38.875
		Neighbor list builds = 0
		Dangerous builds = 0
		run 1
		Memory usage per processor = 1.50139 Mbytes
		Step Temp E_pair E_mol TotEng Press
		20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
		21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
		Loop time of 0.000490904 on 1 procs for 1 steps with 256 atoms

		Pair time (%) = 0.000452042 (92.0835)
		Neigh time (%) = 0 (0)
		Comm time (%) = 1.69277e-05 (3.44828)
		Outpt time (%) = 1.00136e-05 (2.03983)
		Other time (%) = 1.19209e-05 (2.42836)

		Nlocal: 256 ave 256 max 256 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1431 ave 1431 max 1431 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 9705 ave 9705 max 9705 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 9705
		Ave neighs/atom = 37.9102
		Neighbor list builds = 0
		Dangerous builds = 0

couple/simple/log.simple.c++.4

0 → 100644

+124 −0

Original line number	Diff line number	Diff line
		LAMMPS (20 Sep 2010)
		# 3d Lennard-Jones melt



		units lj

		atom_style atomic

		atom_modify map array



		lattice fcc 0.8442

		Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
		region box block 0 4 0 4 0 4

		create_box 1 box

		Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
		1 by 2 by 2 processor grid
		create_atoms 1 box

		Created 256 atoms
		mass 1 1.0



		velocity all create 1.44 87287 loop geom



		pair_style lj/cut 2.5

		pair_coeff 1 1 1.0 1.0 2.5



		neighbor 0.3 bin

		neigh_modify delay 0 every 20 check no



		fix 1 all nve



		run 10

		Memory usage per processor = 1.48354 Mbytes
		Step Temp E_pair E_mol TotEng Press
		0 1.44 -6.7733681 0 -4.6218056 -5.0244179
		10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
		Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms

		Pair time (%) = 0.00085938 (42.381)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.00108671 (53.592)
		Outpt time (%) = 2.79546e-05 (1.3786)
		Other time (%) = 5.37038e-05 (2.64844)

		Nlocal: 64 ave 64 max 64 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Nghost: 843 ave 843 max 843 min
		Histogram: 4 0 0 0 0 0 0 0 0 0
		Neighs: 2496 ave 2496 max 2496 min
		Histogram: 4 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 9984
		Ave neighs/atom = 39
		Neighbor list builds = 0
		Dangerous builds = 0


		run 10
		Memory usage per processor = 1.48354 Mbytes
		Step Temp E_pair E_mol TotEng Press
		10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
		20 0.6239063 -5.557644 0 -4.6254403 0.97451173
		Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms

		Pair time (%) = 0.000862718 (38.4855)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.00127524 (56.888)
		Outpt time (%) = 5.19753e-05 (2.31859)
		Other time (%) = 5.17368e-05 (2.30796)

		Nlocal: 64 ave 69 max 59 min
		Histogram: 1 0 0 0 1 0 1 0 0 1
		Nghost: 843 ave 848 max 838 min
		Histogram: 1 0 0 0 1 0 1 0 0 1
		Neighs: 2488 ave 2745 max 2319 min
		Histogram: 1 0 1 1 0 0 0 0 0 1

		Total # of neighbors = 9952
		Ave neighs/atom = 38.875
		Neighbor list builds = 0
		Dangerous builds = 0
		run 1
		Memory usage per processor = 1.48354 Mbytes
		Step Temp E_pair E_mol TotEng Press
		20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
		21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
		Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms

		Pair time (%) = 0.000120759 (37.1062)
		Neigh time (%) = 0 (0)
		Comm time (%) = 0.000165045 (50.7143)
		Outpt time (%) = 2.86698e-05 (8.80952)
		Other time (%) = 1.09673e-05 (3.36996)

		Nlocal: 64 ave 70 max 58 min
		Histogram: 1 0 0 0 1 1 0 0 0 1
		Nghost: 843 ave 849 max 837 min
		Histogram: 1 0 0 0 1 1 0 0 0 1
		Neighs: 2426.25 ave 2704 max 2229 min
		Histogram: 1 0 1 1 0 0 0 0 0 1

		Total # of neighbors = 9705
		Ave neighs/atom = 37.9102
		Neighbor list builds = 0
		Dangerous builds = 0

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