diff --git a/examples/eim/data.eim b/examples/eim/data.eim new file mode 100644 index 0000000000..196d020709 --- /dev/null +++ b/examples/eim/data.eim @@ -0,0 +1,4020 @@ + Start File for LAMMPS 1298.88171 + + 2000 atoms + + 2 atom types + + -0.5 35.5400009 xlo xhi + -0.5 35.5400009 ylo yhi + -0.5 35.5400009 zlo zhi + + Masses + + 1 22.9899998 + 2 35.4500008 + + Atoms + + 1 1 10.8120003 32.4360008 7.20800018 + 2 2 30.6340008 23.4260006 5.40600014 + 3 2 27.0300007 23.4260006 16.2180004 + 4 2 30.6340008 30.6340008 9.01000023 + 5 1 21.6240005 7.20800018 7.20800018 + 6 2 1.80200005 5.40600014 12.6140003 + 7 1 25.2280006 3.60400009 14.4160004 + 8 1 0. 0. 18.0200005 + 9 2 27.0300007 30.6340008 34.237999 + 10 2 23.4260006 1.80200005 16.2180004 + 11 2 23.4260006 1.80200005 5.40600014 + 12 1 18.0200005 21.6240005 3.60400009 + 13 2 30.6340008 34.237999 19.8220005 + 14 2 23.4260006 12.6140003 5.40600014 + 15 1 14.4160004 7.20800018 14.4160004 + 16 2 19.8220005 19.8220005 30.6340008 + 17 1 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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 diff --git a/examples/eim/in.eim b/examples/eim/in.eim new file mode 100644 index 0000000000..f6230e6073 --- /dev/null +++ b/examples/eim/in.eim @@ -0,0 +1,24 @@ +# 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 diff --git a/examples/eim/log.eim.15Jan10.linux.1 b/examples/eim/log.eim.15Jan10.linux.1 new file mode 100644 index 0000000000..351ceefe6a --- /dev/null +++ b/examples/eim/log.eim.15Jan10.linux.1 @@ -0,0 +1,54 @@ +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 diff --git a/examples/eim/log.eim.15Jan10.linux.4 b/examples/eim/log.eim.15Jan10.linux.4 new file mode 100644 index 0000000000..d2f0f592c0 --- /dev/null +++ b/examples/eim/log.eim.15Jan10.linux.4 @@ -0,0 +1,54 @@ +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