update log files for eim example
This commit is contained in:
Axel Kohlmeyer
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global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown
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element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00
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element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00
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element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00
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element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00
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element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00
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element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00
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element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00
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element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00
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element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00
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pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 &
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3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 &
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3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 &
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3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 &
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4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 &
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4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 &
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3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 &
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4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 &
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4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 &
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5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 &
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5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 &
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5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 &
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6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 &
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5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 &
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1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 &
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9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 &
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1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 &
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1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 &
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1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 &
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4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 &
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5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 &
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4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 &
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3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 &
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4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 &
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5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 &
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5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 &
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7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 &
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4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 &
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4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 &
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4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 &
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7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 &
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3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 &
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4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 &
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4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 &
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5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 &
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4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 &
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3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 &
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4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 &
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4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 &
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6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 &
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5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 &
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5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 &
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1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 &
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7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 &
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1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 &
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1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 &
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1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 &
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9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 &
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3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 &
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4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 &
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6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 &
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6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 &
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8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 &
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7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 &
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1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 &
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7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 &
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5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 &
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9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 &
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1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 &
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9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 &
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7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 &
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7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 &
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1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 &
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7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 &
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2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 &
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6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 &
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2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 &
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8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 &
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2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 &
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7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 &
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2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00
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pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 &
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2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 &
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1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 &
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3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 &
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4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 &
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4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 &
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4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 &
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4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 &
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3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 &
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3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 &
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1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 &
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4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 &
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1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 &
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4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 &
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1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 &
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5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 &
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1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 &
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5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 &
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1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00
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pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 &
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5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 &
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1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00
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1
examples/eim/ffield.eim
Symbolic link
1
examples/eim/ffield.eim
Symbolic link
@ -0,0 +1 @@
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../../potentials/ffield.eim
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94
examples/eim/log.27Nov18.eim.g++.1
Normal file
94
examples/eim/log.27Nov18.eim.g++.1
Normal file
@ -0,0 +1,94 @@
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# NaCl test problem for embedded atom method (EIM) potential
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units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.0
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Lattice spacing in x,y,z = 5 5 5
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read_data data.eim
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orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2000 atoms
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reading velocities ...
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2000 velocities
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pair_style eim
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pair_coeff * * Na Cl ffield.eim Na Cl
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Reading potential file ffield.eim with DATE: 2010-08-31
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neighbor 0.3 bin
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neigh_modify delay 0
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timestep 0.001
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thermo_style custom step pe pxx pyy pzz temp
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thermo 50
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velocity all create 1400.0 43454 dist gaussian mom yes
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fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
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#dump id all atom 100 dump.eim
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#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3 element Na Cl
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#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 element Na Cl
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run 500
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.906
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ghost atom cutoff = 7.906
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binsize = 3.953, bins = 10 10 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eim, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.169 | 3.169 | 3.169 Mbytes
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Step PotEng Pxx Pyy Pzz Temp
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0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
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50 -5773.8755 1024.91 1034.0269 838.0568 891.54632
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100 -5742.8536 806.6806 769.72456 836.8687 838.72572
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150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212
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200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611
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250 -5724.4788 502.49466 657.68817 529.01376 966.07978
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300 -5718.6085 457.03928 186.13362 725.43587 934.80653
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350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488
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400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167
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450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367
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500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134
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Loop time of 6.10824 on 1 procs for 500 steps with 2000 atoms
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Performance: 7.072 ns/day, 3.393 hours/ns, 81.857 timesteps/s
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99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 5.5778 | 5.5778 | 5.5778 | 0.0 | 91.32
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Neigh | 0.43316 | 0.43316 | 0.43316 | 0.0 | 7.09
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Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 0.45
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Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01
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Modify | 0.060761 | 0.060761 | 0.060761 | 0.0 | 0.99
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Other | | 0.008835 | | | 0.14
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Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4198 ave 4198 max 4198 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 99451 ave 99451 max 99451 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 99451
|
||||
Ave neighs/atom = 49.7255
|
||||
Neighbor list builds = 90
|
||||
Dangerous builds = 10
|
||||
Total wall time: 0:00:06
|
||||
94
examples/eim/log.27Nov18.eim.g++.4
Normal file
94
examples/eim/log.27Nov18.eim.g++.4
Normal file
@ -0,0 +1,94 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 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 MPI processor grid
|
||||
reading atoms ...
|
||||
2000 atoms
|
||||
reading velocities ...
|
||||
2000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
Reading potential file ffield.eim with DATE: 2010-08-31
|
||||
|
||||
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
|
||||
|
||||
#dump id all atom 100 dump.eim
|
||||
|
||||
#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3 element Na Cl
|
||||
|
||||
#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 element Na Cl
|
||||
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.906
|
||||
ghost atom cutoff = 7.906
|
||||
binsize = 3.953, bins = 10 10 10
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eim, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.051 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||
50 -5773.8755 1024.91 1034.0269 838.0568 891.54632
|
||||
100 -5742.8536 806.6806 769.72456 836.8687 838.72572
|
||||
150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212
|
||||
200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611
|
||||
250 -5724.4788 502.49466 657.68817 529.01376 966.07978
|
||||
300 -5718.6085 457.03928 186.13362 725.43587 934.80653
|
||||
350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488
|
||||
400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167
|
||||
450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367
|
||||
500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134
|
||||
Loop time of 1.79017 on 4 procs for 500 steps with 2000 atoms
|
||||
|
||||
Performance: 24.132 ns/day, 0.995 hours/ns, 279.303 timesteps/s
|
||||
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.5775 | 1.584 | 1.5959 | 0.6 | 88.48
|
||||
Neigh | 0.10838 | 0.10882 | 0.10955 | 0.1 | 6.08
|
||||
Comm | 0.050677 | 0.062797 | 0.069371 | 2.9 | 3.51
|
||||
Output | 0.00031972 | 0.00056875 | 0.0013139 | 0.0 | 0.03
|
||||
Modify | 0.027115 | 0.02819 | 0.028965 | 0.4 | 1.57
|
||||
Other | | 0.005774 | | | 0.32
|
||||
|
||||
Nlocal: 500 ave 501 max 499 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 2180.25 ave 2183 max 2177 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 24862.8 ave 25154 max 24659 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 99451
|
||||
Ave neighs/atom = 49.7255
|
||||
Neighbor list builds = 90
|
||||
Dangerous builds = 10
|
||||
Total wall time: 0:00:01
|
||||
@ -1,88 +0,0 @@
|
||||
LAMMPS (5 Oct 2016)
|
||||
# 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 MPI processor grid
|
||||
reading atoms ...
|
||||
2000 atoms
|
||||
reading velocities ...
|
||||
2000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
Reading potential file ffield.eim with DATE: 2010-08-31
|
||||
|
||||
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
|
||||
|
||||
#dump id all atom 100 dump.eim
|
||||
|
||||
#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3 element Na Cl
|
||||
|
||||
#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 element Na Cl
|
||||
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.906
|
||||
ghost atom cutoff = 7.906
|
||||
binsize = 3.953 -> bins = 10 10 10
|
||||
Memory usage per processor = 2.76959 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
|
||||
100 -5742.8192 866.6183 817.86837 889.72898 838.77403
|
||||
150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
|
||||
200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
|
||||
250 -5724.4679 375.50199 546.99196 405.29298 966.14585
|
||||
300 -5718.5442 428.47856 361.93998 752.00729 934.57116
|
||||
350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
|
||||
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
|
||||
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
|
||||
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
|
||||
Loop time of 5.86191 on 1 procs for 500 steps with 2000 atoms
|
||||
|
||||
Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 92.12
|
||||
Neigh | 0.37572 | 0.37572 | 0.37572 | 0.0 | 6.41
|
||||
Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.33
|
||||
Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00
|
||||
Modify | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.98
|
||||
Other | | 0.008926 | | | 0.15
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4194 ave 4194 max 4194 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 99537 ave 99537 max 99537 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 99537
|
||||
Ave neighs/atom = 49.7685
|
||||
Neighbor list builds = 89
|
||||
Dangerous builds = 10
|
||||
Total wall time: 0:00:05
|
||||
@ -1,88 +0,0 @@
|
||||
LAMMPS (5 Oct 2016)
|
||||
# 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 MPI processor grid
|
||||
reading atoms ...
|
||||
2000 atoms
|
||||
reading velocities ...
|
||||
2000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
Reading potential file ffield.eim with DATE: 2010-08-31
|
||||
|
||||
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
|
||||
|
||||
#dump id all atom 100 dump.eim
|
||||
|
||||
#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3 element Na Cl
|
||||
|
||||
#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 element Na Cl
|
||||
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.906
|
||||
ghost atom cutoff = 7.906
|
||||
binsize = 3.953 -> bins = 10 10 10
|
||||
Memory usage per processor = 2.70056 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
|
||||
100 -5742.8192 866.6183 817.86837 889.72898 838.77403
|
||||
150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
|
||||
200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
|
||||
250 -5724.4679 375.50199 546.99196 405.29298 966.14585
|
||||
300 -5718.5442 428.47856 361.93998 752.00729 934.57116
|
||||
350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
|
||||
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
|
||||
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
|
||||
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
|
||||
Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms
|
||||
|
||||
Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65
|
||||
Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04
|
||||
Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48
|
||||
Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02
|
||||
Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52
|
||||
Other | | 0.004684 | | | 0.30
|
||||
|
||||
Nlocal: 500 ave 501 max 498 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 2179.25 ave 2182 max 2175 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Neighs: 24884.2 ave 25164 max 24622 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 99537
|
||||
Ave neighs/atom = 49.7685
|
||||
Neighbor list builds = 89
|
||||
Dangerous builds = 10
|
||||
Total wall time: 0:00:01
|
||||
Reference in New Issue
Block a user