(4cb99b91) · Commits · 郑智淋 / lammps

examples/eim/data.eim

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examples/eim/ffield.eim

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Original line number	Diff line number	Diff line
		global: 2.0000e+00 -1.6450e+00 1.6450e+00
		element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
		element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
		element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
		element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00
		element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00
		element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00
		element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00
		element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00
		element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00
		pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 &
		3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 &
		3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 &
		3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 &
		4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 &
		4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 &
		3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 &
		4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 &
		4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 &
		5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 &
		5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 &
		5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 &
		6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 &
		5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 &
		1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 &
		9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 &
		1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 &
		1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 &
		1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 &
		4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 &
		5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 &
		4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 &
		3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 &
		4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 &
		5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 &
		5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 &
		7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 &
		4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 &
		4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 &
		4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 &
		7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 &
		3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 &
		4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 &
		4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 &
		5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 &
		4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 &
		3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 &
		4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 &
		4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 &
		6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 &
		5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 &
		5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 &
		1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 &
		7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 &
		1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 &
		1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 &
		1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 &
		9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 &
		3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 &
		4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 &
		6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 &
		6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 &
		8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 &
		7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 &
		1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 &
		7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 &
		5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 &
		9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 &
		1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 &
		9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 &
		7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 &
		7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 &
		1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 &
		7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 &
		2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 &
		6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 &
		2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 &
		8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 &
		2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 &
		7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 &
		2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00
		pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 &
		2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 &
		1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 &
		3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 &
		4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 &
		4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 &
		4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 &
		4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 &
		3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 &
		3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 &
		1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 &
		4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 &
		1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 &
		4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 &
		1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 &
		5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 &
		1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 &
		5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 &
		1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00
		pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 &
		5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 &
		1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00

examples/eim/in.eim

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Original line number	Diff line number	Diff line
		# NaCl test problem for embedded atom method (EIM) potential

		units metal
		atom_style atomic

		boundary p p p

		lattice diamond 5.0
		read_data data.eim

		pair_style eim
		pair_coeff * * Na Cl ffield.eim Na Cl

		neighbor 0.3 bin
		neigh_modify delay 0

		timestep 0.001
		thermo_style custom step pe pxx pyy pzz temp
		thermo 50

		velocity all create 1400.0 43454 dist gaussian mom yes
		fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1

		run 100

examples/eim/log.eim.15Jan10.linux.1

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Original line number	Diff line number	Diff line
		LAMMPS (4 Sep 2010)
		# NaCl test problem for embedded atom method (EIM) potential

		units metal
		atom_style atomic

		boundary p p p

		lattice diamond 5.0
		Lattice spacing in x,y,z = 5 5 5
		read_data data.eim
		orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
		1 by 1 by 1 processor grid
		2000 atoms
		2000 velocities

		pair_style eim
		pair_coeff * * Na Cl ffield.eim Na Cl

		neighbor 0.3 bin
		neigh_modify delay 0

		timestep 0.001
		thermo_style custom step pe pxx pyy pzz temp
		thermo 50

		velocity all create 1400.0 43454 dist gaussian mom yes
		fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1

		run 100
		Memory usage per processor = 1.8784 Mbytes
		Step PotEng Pxx Pyy Pzz Temp
		0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
		50 -5774.4337 865.73356 874.29837 679.99459 888.89401
		100 -5752.6028 652.10345 601.94922 670.57848 780.52664
		Loop time of 1.88106 on 1 procs for 100 steps with 2000 atoms

		Pair time (%) = 1.735 (92.2349)
		Neigh time (%) = 0.114158 (6.06882)
		Comm time (%) = 0.00759554 (0.40379)
		Outpt time (%) = 0.000128269 (0.00681897)
		Other time (%) = 0.0241838 (1.28564)

		Nlocal: 2000 ave 2000 max 2000 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 4143 ave 4143 max 4143 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 99953 ave 99953 max 99953 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 99953
		Ave neighs/atom = 49.9765
		Neighbor list builds = 19
		Dangerous builds = 0

examples/eim/log.eim.15Jan10.linux.4

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+54 −0

Original line number	Diff line number	Diff line
		LAMMPS (4 Sep 2010)
		# NaCl test problem for embedded atom method (EIM) potential

		units metal
		atom_style atomic

		boundary p p p

		lattice diamond 5.0
		Lattice spacing in x,y,z = 5 5 5
		read_data data.eim
		orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
		1 by 2 by 2 processor grid
		2000 atoms
		2000 velocities

		pair_style eim
		pair_coeff * * Na Cl ffield.eim Na Cl

		neighbor 0.3 bin
		neigh_modify delay 0

		timestep 0.001
		thermo_style custom step pe pxx pyy pzz temp
		thermo 50

		velocity all create 1400.0 43454 dist gaussian mom yes
		fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1

		run 100
		Memory usage per processor = 1.61576 Mbytes
		Step PotEng Pxx Pyy Pzz Temp
		0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
		50 -5774.4337 865.73356 874.29837 679.99459 888.89401
		100 -5752.6028 652.10345 601.94922 670.57848 780.52664
		Loop time of 0.504164 on 4 procs for 100 steps with 2000 atoms

		Pair time (%) = 0.446958 (88.6533)
		Neigh time (%) = 0.0271043 (5.37608)
		Comm time (%) = 0.0210254 (4.17035)
		Outpt time (%) = 0.000193715 (0.038423)
		Other time (%) = 0.00888246 (1.76182)

		Nlocal: 500 ave 501 max 499 min
		Histogram: 1 0 0 0 0 2 0 0 0 1
		Nghost: 2149.25 ave 2152 max 2147 min
		Histogram: 2 0 0 0 0 0 0 0 1 1
		Neighs: 24988.2 ave 25097 max 24892 min
		Histogram: 1 0 1 0 0 1 0 0 0 1

		Total # of neighbors = 99953
		Ave neighs/atom = 49.9765
		Neighbor list builds = 19
		Dangerous builds = 0

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