forked from lijiext/lammps
updated hyper examples
This commit is contained in:
Steve Plimpton
parent
628dc6dd2a
commit
531946a35f
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create_atoms 1 single 27.5 9.5 4
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create_atoms 1 single 8.5 28.5 4
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create_atoms 1 single 38 27 4
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create_atoms 1 single 37.5 4.5 4
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create_atoms 1 single 41.5 47.5 4
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create_atoms 1 single 20.5 37.5 4
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create_atoms 1 single 5 8 4
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create_atoms 1 single 2.5 16.5 4
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create_atoms 1 single 38.5 45.5 4
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create_atoms 1 single 9 0 4
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create_atoms 1 single 39 32 4
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create_atoms 1 single 45.5 11.5 4
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create_atoms 1 single 40 0 4
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create_atoms 1 single 44.5 2.5 4
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create_atoms 1 single 4.5 44.5 4
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create_atoms 1 single 24.5 13.5 4
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create_atoms 1 single 47.5 23.5 4
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create_atoms 1 single 1 20 4
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create_atoms 1 single 38.5 31.5 4
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create_atoms 1 single 12.5 12.5 4
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create_atoms 1 single 2 27 4
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create_atoms 1 single 21 5 4
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create_atoms 1 single 47 12 4
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create_atoms 1 single 32.5 46.5 4
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create_atoms 1 single 9.5 40.5 4
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create_atoms 1 single 8.5 2.5 4
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create_atoms 1 single 41.5 22.5 4
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create_atoms 1 single 29 11 4
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create_atoms 1 single 3.5 3.5 4
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create_atoms 1 single 5 21 4
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create_atoms 1 single 46.5 31.5 4
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create_atoms 1 single 35 46 4
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create_atoms 1 single 40.5 41.5 4
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create_atoms 1 single 10 22 4
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create_atoms 1 single 43.5 14.5 4
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create_atoms 1 single 42 42 4
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create_atoms 1 single 4 26 4
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create_atoms 1 single 19 34 4
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create_atoms 1 single 33 9 4
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create_atoms 1 single 0.5 45.5 4
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create_atoms 1 single 30.5 32.5 4
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create_atoms 1 single 25.5 5.5 4
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create_atoms 1 single 47.5 39.5 4
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create_atoms 1 single 15 13 4
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create_atoms 1 single 21 21 4
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create_atoms 1 single 14 28 4
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create_atoms 1 single 9 34 4
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create_atoms 1 single 7 38 4
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create_atoms 1 single 11 35 4
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create_atoms 1 single 20.5 45.5 4
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create_atoms 1 single 30.5 31.5 4
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create_atoms 1 single 32.5 2.5 4
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create_atoms 1 single 21.5 3.5 4
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create_atoms 1 single 23 12 4
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create_atoms 1 single 4.5 33.5 4
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create_atoms 1 single 46 43 4
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create_atoms 1 single 42.5 45.5 4
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create_atoms 1 single 4.5 10.5 4
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create_atoms 1 single 33.5 15.5 4
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create_atoms 1 single 24 5 4
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create_atoms 1 single 13 16 4
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create_atoms 1 single 16.5 23.5 4
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create_atoms 1 single 45.5 28.5 4
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create_atoms 1 single 44.5 5.5 4
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create_atoms 1 single 27.5 46.5 4
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create_atoms 1 single 44.5 12.5 4
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create_atoms 1 single 12 41 4
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create_atoms 1 single 6 4 4
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create_atoms 1 single 31.5 10.5 4
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create_atoms 1 single 1 44 4
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create_atoms 1 single 31 4 4
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create_atoms 1 single 21 33 4
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create_atoms 1 single 3 33 4
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create_atoms 1 single 15 10 4
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create_atoms 1 single 28.5 22.5 4
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create_atoms 1 single 43 1 4
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create_atoms 1 single 3.5 0.5 4
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create_atoms 1 single 41 37 4
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create_atoms 1 single 18.5 43.5 4
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create_atoms 1 single 17 27 4
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create_atoms 1 single 3 5 4
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create_atoms 1 single 18.5 23.5 4
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create_atoms 1 single 31.5 14.5 4
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create_atoms 1 single 41 31 4
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create_atoms 1 single 22 3 4
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create_atoms 1 single 14.5 40.5 4
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create_atoms 1 single 9 38 4
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create_atoms 1 single 36 42 4
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create_atoms 1 single 33 22 4
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create_atoms 1 single 15.5 47.5 4
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create_atoms 1 single 3 0 4
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create_atoms 1 single 25.5 27.5 4
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create_atoms 1 single 2.5 28.5 4
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create_atoms 1 single 29.5 28.5 4
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create_atoms 1 single 44.5 18.5 4
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create_atoms 1 single 26 40 4
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create_atoms 1 single 41 27 4
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create_atoms 1 single 39.5 5.5 4
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create_atoms 1 single 3 38 4
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create_atoms 1 single 35 29 4
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create_atoms 1 single 11 19 4
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create_atoms 1 single 18 1 4
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create_atoms 1 single 39.5 40.5 4
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create_atoms 1 single 46 17 4
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create_atoms 1 single 1.5 23.5 4
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create_atoms 1 single 28.5 23.5 4
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create_atoms 1 single 10 28 4
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create_atoms 1 single 19 47 4
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create_atoms 1 single 10.5 16.5 4
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create_atoms 1 single 38 45 4
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create_atoms 1 single 42.5 41.5 4
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create_atoms 1 single 47.5 42.5 4
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create_atoms 1 single 38 7 4
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create_atoms 1 single 10 44 4
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create_atoms 1 single 29.5 27.5 4
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create_atoms 1 single 45 30 4
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create_atoms 1 single 3 9 4
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create_atoms 1 single 8.5 35.5 4
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create_atoms 1 single 24 44 4
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create_atoms 1 single 47 4 4
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create_atoms 1 single 7.5 8.5 4
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create_atoms 1 single 32.5 41.5 4
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create_atoms 1 single 0.5 34.5 4
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create_atoms 1 single 11 8 4
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create_atoms 1 single 2 40 4
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create_atoms 1 single 25 24 4
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create_atoms 1 single 47.5 6.5 4
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create_atoms 1 single 39.5 28.5 4
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create_atoms 1 single 17 21 4
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create_atoms 1 single 32 43 4
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create_atoms 1 single 16.5 29.5 4
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create_atoms 1 single 34 34 4
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create_atoms 1 single 11.5 3.5 4
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create_atoms 1 single 39 22 4
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create_atoms 1 single 24.5 36.5 4
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create_atoms 1 single 33 31 4
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create_atoms 1 single 35.5 35.5 4
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create_atoms 1 single 14.5 34.5 4
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create_atoms 1 single 34 28 4
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create_atoms 1 single 37 41 4
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create_atoms 1 single 33 46 4
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create_atoms 1 single 27.5 28.5 4
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create_atoms 1 single 40.5 22.5 4
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create_atoms 1 single 27.5 1.5 4
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create_atoms 1 single 12 2 4
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create_atoms 1 single 36 43 4
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create_atoms 1 single 28.5 9.5 4
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create_atoms 1 single 20.5 25.5 4
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create_atoms 1 single 3 3 4
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create_atoms 1 single 38 33 4
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create_atoms 1 single 3 20 4
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create_atoms 1 single 35 11 4
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create_atoms 1 single 5 25 4
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create_atoms 1 single 36.5 6.5 4
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create_atoms 1 single 19.5 24.5 4
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create_atoms 1 single 27 41 4
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create_atoms 1 single 39.5 11.5 4
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create_atoms 1 single 21.5 2.5 4
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create_atoms 1 single 46.5 15.5 4
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create_atoms 1 single 13 24 4
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create_atoms 1 single 11 37 4
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create_atoms 1 single 11.5 31.5 4
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create_atoms 1 single 47 0 4
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create_atoms 1 single 25.5 17.5 4
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create_atoms 1 single 32 11 4
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create_atoms 1 single 8 17 4
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create_atoms 1 single 27.5 12.5 4
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create_atoms 1 single 25 7 4
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create_atoms 1 single 25.5 37.5 4
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create_atoms 1 single 12 15 4
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create_atoms 1 single 1 7 4
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create_atoms 1 single 18.5 47.5 4
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create_atoms 1 single 5 38 4
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create_atoms 1 single 42 19 4
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create_atoms 1 single 30.5 7.5 4
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create_atoms 1 single 42.5 7.5 4
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create_atoms 1 single 26.5 18.5 4
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create_atoms 1 single 18.5 1.5 4
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create_atoms 1 single 41.5 10.5 4
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@ -0,0 +1,50 @@
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create_atoms 1 single 5 9 4
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create_atoms 1 single 4.5 7.5 4
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create_atoms 1 single 6 6 4
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create_atoms 1 single 5 6 4
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create_atoms 1 single 4.5 1.5 4
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create_atoms 1 single 6.5 7.5 4
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create_atoms 1 single 10.5 5.5 4
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create_atoms 1 single 2.5 1.5 4
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create_atoms 1 single 3.5 4.5 4
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create_atoms 1 single 0 10 4
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create_atoms 1 single 11 10 4
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create_atoms 1 single 6.5 10.5 4
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create_atoms 1 single 3.5 5.5 4
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create_atoms 1 single 7.5 10.5 4
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create_atoms 1 single 1.5 1.5 4
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create_atoms 1 single 1.5 6.5 4
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create_atoms 1 single 7 2 4
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create_atoms 1 single 4 0 4
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create_atoms 1 single 9 0 4
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create_atoms 1 single 4 9 4
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create_atoms 1 single 10 7 4
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create_atoms 1 single 4 4 4
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create_atoms 1 single 9.5 2.5 4
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create_atoms 1 single 1 5 4
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create_atoms 1 single 7 10 4
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create_atoms 1 single 0 4 4
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create_atoms 1 single 1 10 4
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create_atoms 1 single 7.5 6.5 4
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create_atoms 1 single 4 10 4
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create_atoms 1 single 6.5 3.5 4
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create_atoms 1 single 3 6 4
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create_atoms 1 single 8.5 4.5 4
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create_atoms 1 single 6.5 0.5 4
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create_atoms 1 single 1 4 4
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create_atoms 1 single 8.5 11.5 4
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create_atoms 1 single 3 9 4
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create_atoms 1 single 2 3 4
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create_atoms 1 single 6.5 8.5 4
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create_atoms 1 single 1 0 4
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create_atoms 1 single 0.5 10.5 4
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create_atoms 1 single 4 11 4
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create_atoms 1 single 3 5 4
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create_atoms 1 single 0 1 4
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create_atoms 1 single 2 11 4
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create_atoms 1 single 2 0 4
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create_atoms 1 single 7.5 11.5 4
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create_atoms 1 single 1 7 4
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@ -13,14 +13,14 @@ variable cutevent index 1.1
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variable alpha index 200.0
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variable boost index 4000.0
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variable ghostcut index 12.0
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variable steps index 1500
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variable steps index 2000
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variable nevent index 100
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variable nx index 8
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variable ny index 8
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variable nx index 2
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variable ny index 2
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variable zoom index 1.8
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variable seed index 826626413
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variable seed index 3875984
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variable tol index 1.0e-15
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variable add index 37K
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variable add index 50
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units metal
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atom_style atomic
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@ -107,12 +107,6 @@ dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 &
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
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# test of histogramming and dump output of bias coeffs
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#fix histo all ave/histo 10 100 1000 0.9 1.1 100 f_HL &
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# mode vector kind local file tmp.histo
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#dump 2 all local 1000 tmp.local f_HL
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# run
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hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
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Load Diff
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Load Diff
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@ -0,0 +1,646 @@
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LAMMPS (09 Jan 2020)
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# 3d EAM surface for local HD
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# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
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# hop event on (100) surface is same distance
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# exchange event is 2 atoms moving same distance
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variable Tequil index 400.0
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variable Vmax index 0.4
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variable qfactor index 0.3
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variable cutbond index 3.2
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variable Dcut index 10.0
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variable cutevent index 1.1
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variable alpha index 200.0
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variable boost index 4000.0
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variable ghostcut index 12.0
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variable steps index 2000
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variable nevent index 100
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variable nx index 2
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variable ny index 2
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variable zoom index 1.8
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variable seed index 3875984
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variable tol index 1.0e-15
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variable add index 50
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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comm_modify cutoff ${ghostcut}
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comm_modify cutoff 12.0
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lattice fcc 3.92
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Lattice spacing in x,y,z = 3.92 3.92 3.92
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region box block 0 6 0 6 0 4
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create_box 2 box
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Created orthogonal box = (0 0 0) to (23.52 23.52 15.68)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 576 atoms
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create_atoms CPU = 0 secs
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mass * 1.0
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change_box all z final -0.1 5.0 boundary p p f
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orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6)
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# replicate in xy
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replicate ${nx} ${ny} 1
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replicate 2 ${ny} 1
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replicate 2 2 1
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orthogonal box = (0 0 -0.392) to (47.04 47.04 19.6)
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2 by 2 by 1 MPI processor grid
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2304 atoms
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replicate CPU = 0.00200009 secs
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# add adatoms
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include adatoms.list.${add}
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include adatoms.list.50
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create_atoms 1 single 5 9 4
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Created 1 atoms
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create_atoms CPU = 0 secs
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create_atoms 1 single 4.5 7.5 4
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Created 1 atoms
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create_atoms CPU = 0 secs
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Created 1 atoms
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create_atoms CPU = 0 secs
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create_atoms 1 single 5 6 4
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Created 1 atoms
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create_atoms CPU = 0 secs
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create_atoms 1 single 4.5 1.5 4
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create_atoms CPU = 0 secs
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create_atoms CPU = 0 secs
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create_atoms CPU = 0 secs
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create_atoms CPU = 0 secs
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create_atoms CPU = 0 secs
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Created 1 atoms
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create_atoms CPU = 0 secs
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create_atoms CPU = 0 secs
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create_atoms 1 single 7 2 4
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create_atoms 1 single 9.5 2.5 4
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create_atoms 1 single 1 5 4
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create_atoms CPU = 0 secs
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create_atoms 1 single 0 4 4
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create_atoms CPU = 0 secs
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create_atoms 1 single 1 10 4
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Created 1 atoms
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create_atoms CPU = 0 secs
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create_atoms 1 single 7.5 6.5 4
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create_atoms 1 single 4 10 4
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create_atoms CPU = 0 secs
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create_atoms 1 single 6.5 3.5 4
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create_atoms CPU = 0 secs
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create_atoms 1 single 3 6 4
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create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8.5 4.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 0.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8.5 11.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3 9 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 3 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 6.5 8.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 4 11 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3 5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 1 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 11 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 2 0 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 7.5 11.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 1 7 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 3.5 10.5 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 0 2 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
create_atoms 1 single 8 4 4
|
||||
Created 1 atoms
|
||||
create_atoms CPU = 0 secs
|
||||
|
||||
# define frozen substrate and mobile atoms
|
||||
|
||||
region base block INF INF INF INF 0 1.8
|
||||
set region base type 2
|
||||
1152 settings made for type
|
||||
group base type 2
|
||||
1152 atoms in group base
|
||||
group mobile type 1
|
||||
1202 atoms in group mobile
|
||||
|
||||
# pair style
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * ptvoterlammps.eam Pt Pt
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 5 check yes
|
||||
|
||||
fix 1 mobile nve
|
||||
fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes
|
||||
fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute tmobile mobile temp
|
||||
|
||||
thermo 100
|
||||
thermo_modify temp tmobile
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485)
|
||||
|
||||
# thermal equilibration
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 5 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.07583
|
||||
ghost atom cutoff = 12
|
||||
binsize = 3.03792, bins = 16 16 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, 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) = 3.082 | 3.082 | 3.082 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -13067.188 0 -13067.188 -53763.139
|
||||
100 216.49187 -13065.694 0 -13032.085 -24077.115
|
||||
200 285.11905 -13057.047 0 -13012.785 -38815.844
|
||||
300 321.67264 -13048.005 0 -12998.068 -29296.124
|
||||
400 352.90893 -13045.707 0 -12990.92 -34630.884
|
||||
500 371.9393 -13041.234 0 -12983.494 -28913.827
|
||||
600 379.08135 -13040.06 0 -12981.211 -33399.8
|
||||
700 388.73836 -13039.691 0 -12979.343 -29446.954
|
||||
800 402.13628 -13040.606 0 -12978.178 -33026.861
|
||||
900 389.43806 -13036.884 0 -12976.427 -30328.658
|
||||
1000 388.66198 -13037.479 0 -12977.142 -30859.145
|
||||
Loop time of 1.28003 on 4 procs for 1000 steps with 2354 atoms
|
||||
|
||||
Performance: 337.492 ns/day, 0.071 hours/ns, 781.232 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.054 | 1.077 | 1.094 | 1.6 | 84.14
|
||||
Neigh | 0.054002 | 0.056502 | 0.060002 | 1.0 | 4.41
|
||||
Comm | 0.087002 | 0.11025 | 0.133 | 5.6 | 8.61
|
||||
Output | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Modify | 0.031003 | 0.031502 | 0.032002 | 0.3 | 2.46
|
||||
Other | | 0.00475 | | | 0.37
|
||||
|
||||
Nlocal: 588.5 ave 592 max 581 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
Nghost: 1964 ave 1973 max 1959 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 14148.8 ave 14283 max 13931 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 56595
|
||||
Ave neighs/atom = 24.0421
|
||||
Neighbor list builds = 91
|
||||
Dangerous builds = 0
|
||||
reset_timestep 0
|
||||
|
||||
# pin base so will not move during quenches
|
||||
|
||||
fix freeze base setforce 0.0 0.0 0.0
|
||||
|
||||
# event detection
|
||||
|
||||
compute event all event/displace ${cutevent}
|
||||
compute event all event/displace 1.1
|
||||
|
||||
# hyper/local
|
||||
|
||||
fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost}
|
||||
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0
|
||||
|
||||
# thermo output
|
||||
|
||||
thermo_style custom step temp pe f_HL f_HL[*]
|
||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708)
|
||||
|
||||
thermo_modify lost ignore
|
||||
thermo_modify temp tmobile
|
||||
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485)
|
||||
|
||||
thermo ${nevent}
|
||||
thermo 100
|
||||
|
||||
# dump
|
||||
|
||||
region substrate block INF INF INF INF 1.8 3.8
|
||||
region adatoms block INF INF INF INF 3.8 INF
|
||||
variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
|
||||
|
||||
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||
dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
|
||||
|
||||
# run
|
||||
|
||||
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
|
||||
hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
|
||||
WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.07583
|
||||
ghost atom cutoff = 12
|
||||
binsize = 3.03792, bins = 16 16 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 1 2 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) fix hyper/local, occasional
|
||||
attributes: full, newton on, cut 10
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
(3) fix hyper/local, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 6.666 | 6.666 | 6.666 Mbytes
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0
|
||||
77 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1540 0 0 0 1 0
|
||||
Loop time of 0.179004 on 4 procs for 77 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
0 388.66198 -13037.479 2.1560984 0 7 0.19075508 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.205 0
|
||||
100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0
|
||||
167 398.83324 -13101.057 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 2.8922156 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 3340 0 0 0 8152.8259 0
|
||||
Loop time of 0.127003 on 4 procs for 67 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
100 398.83324 -13036.879 2.1055533 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8129.9856 0
|
||||
200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1
|
||||
270 389.68041 -13101.057 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 4.0222222 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 5400 0 0 0 3361.4715 1
|
||||
Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
200 389.68041 -13036.5 1.3143057 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3356.2384 1
|
||||
300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1
|
||||
375 410.34512 -13101.057 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 4.352 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 7500 0 0 0 4213.1218 1
|
||||
Loop time of 0.143004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
300 410.34512 -13036.301 1.3677058 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4207.0688 1
|
||||
400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3
|
||||
Loop time of 0.126003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3
|
||||
471 408.54896 -13101.694 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 4.5562633 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 9420 0 0 0 3865.6547 3
|
||||
Loop time of 0.131003 on 4 procs for 71 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
400 408.54896 -13036.835 1.090341 4171.5126 6 0.33910027 0.4 0.99116994 0.95644819 1.0207114 5.9284526 1380.3372 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 2.7381277 0 0 0 0 8000 1 1 3 3863.7908 2
|
||||
500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0
|
||||
569 408.04798 -13101.694 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 4.9472759 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 11380 1 1 3 4184.3452 0
|
||||
Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
500 408.04798 -13035.819 1.8872278 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4177.8105 0
|
||||
600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1
|
||||
669 419.0918 -13101.694 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.1554559 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 13380 1 1 3 4375.7612 1
|
||||
Loop time of 0.131003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
600 419.0918 -13035.34 1.0949592 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4366.2434 1
|
||||
700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0
|
||||
Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0
|
||||
775 404.99792 -13101.694 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.2167742 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 15500 1 1 3 5897.4776 0
|
||||
Loop time of 0.166004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
700 404.99792 -13038.375 1.7495648 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5888.5728 0
|
||||
800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1
|
||||
Loop time of 0.245005 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1
|
||||
869 421.10795 -13101.694 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.3509781 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 17380 1 1 3 3122.0342 1
|
||||
Loop time of 0.180005 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
800 421.10795 -13037.462 1.8512626 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3118.9745 1
|
||||
900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0
|
||||
Loop time of 0.158003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0
|
||||
969 424.48211 -13101.694 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.4344685 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 19380 1 1 3 1803.828 0
|
||||
Loop time of 0.165004 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
900 424.48211 -13036.231 1.5462201 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.5841 0
|
||||
1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0
|
||||
Loop time of 0.159004 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0
|
||||
1070 392.14281 -13101.694 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.4785047 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 21400 1 1 3 6648.5089 0
|
||||
Loop time of 0.167004 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1000 392.14281 -13033.226 1.3113308 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6627.3707 0
|
||||
1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2
|
||||
Loop time of 0.143003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2
|
||||
1170 403.51397 -13101.694 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.5376068 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 23400 1 1 3 1724.5221 2
|
||||
Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1100 403.51397 -13035.66 0.54686188 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1722.7748 2
|
||||
1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1
|
||||
Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1
|
||||
1275 407.58933 -13101.694 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.5419608 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 25500 1 1 3 3708.6014 1
|
||||
Loop time of 0.147004 on 4 procs for 75 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1200 407.58933 -13037.757 0.83600436 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3695.4259 1
|
||||
1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2
|
||||
1379 397.34752 -13102.882 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.5736041 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 27580 1 1 3 2236.4525 2
|
||||
Loop time of 0.130003 on 4 procs for 79 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1300 397.34752 -13035.27 0.8513344 3888.4728 5 0.43479061 0.4 0.99706967 0.93577374 1.0582257 5.9301165 1379.4348 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7473869 0 0 0 0 26000 2 2 7 1674.6282 2
|
||||
1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0
|
||||
Loop time of 0.145003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0
|
||||
1471 406.75788 -13102.882 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.6152277 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 29420 2 2 7 1900.8002 0
|
||||
Loop time of 0.134003 on 4 procs for 71 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1400 406.75788 -13035.822 0.98339747 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1898.7054 0
|
||||
1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0
|
||||
Loop time of 0.124003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0
|
||||
1568 403.04712 -13102.882 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.6575255 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 31360 2 2 7 4239.5287 0
|
||||
Loop time of 0.135003 on 4 procs for 68 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1500 403.04712 -13038.033 1.7733495 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4227.4184 0
|
||||
1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1
|
||||
Loop time of 0.132003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1
|
||||
1669 413.63587 -13102.882 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.6884362 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 33380 2 2 7 822.48747 1
|
||||
Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1600 413.63587 -13039.863 0.67707996 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.44597 1
|
||||
1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0
|
||||
Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0
|
||||
1770 410.04422 -13102.882 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.7084746 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 35400 2 2 7 1041.7855 0
|
||||
Loop time of 0.145004 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1700 410.04422 -13040.035 1.0191295 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.6898 0
|
||||
1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0
|
||||
Loop time of 0.157003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0
|
||||
1868 413.56333 -13102.882 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.7205567 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 37360 2 2 7 7008.708 0
|
||||
Loop time of 0.143003 on 4 procs for 68 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1800 413.56333 -13039.872 1.6703547 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 6990.9088 0
|
||||
1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0
|
||||
Loop time of 0.161004 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0
|
||||
1970 389.96327 -13102.882 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.7532995 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 39400 2 2 7 102.84786 0
|
||||
Loop time of 0.221005 on 4 procs for 70 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
1900 389.96327 -13036.384 0.50421483 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.91265 0
|
||||
2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1
|
||||
Loop time of 0.125003 on 4 procs for 100 steps with 2354 atoms
|
||||
|
||||
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
||||
2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1
|
||||
2074 397.57054 -13102.882 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.768081 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 41480 2 2 7 2970.9196 1
|
||||
Loop time of 0.138003 on 4 procs for 74 steps with 2354 atoms
|
||||
|
||||
Final hyper stats ...
|
||||
|
||||
Cummulative quantities for fix hyper:
|
||||
hyper time = 40000
|
||||
time boost factor = 4000
|
||||
event timesteps = 2
|
||||
# of atoms in events = 2
|
||||
Quantities for this hyper run:
|
||||
event timesteps = 2
|
||||
# of atoms in events = 2
|
||||
max length of any bond = 4.10482
|
||||
max drift distance of any atom = 2.74739
|
||||
fraction of biased bonds with zero bias = 0.0947087
|
||||
fraction of biased bonds with negative strain = 0.00133746
|
||||
Current quantities:
|
||||
ave bonds/atom = 5.93012
|
||||
Cummulative quantities specific to fix hyper/local:
|
||||
# of new bonds formed = 7
|
||||
max bonds/atom = 12
|
||||
Quantities for this hyper run specific to fix hyper/local:
|
||||
ave boost for all bonds/step = 3740.86
|
||||
ave biased bonds/step = 5.9815
|
||||
ave bias coeff of all bonds = 0.996124
|
||||
min bias coeff of any bond = 0.925245
|
||||
max bias coeff of any bond = 1.08998
|
||||
max dist from my subbox of any non-maxstrain bond ghost atom = 0
|
||||
max dist from my box of any bond ghost atom = 0
|
||||
count of bond ghost neighbors not found on reneighbor steps = 0
|
||||
bias overlaps = 0
|
||||
CPU time for bond builds = 0.00900006
|
||||
Current quantities specific to fix hyper/local:
|
||||
neighbor bonds/bond = 1379.43
|
||||
ave boost coeff for all bonds = 1.00809
|
||||
|
||||
Loop time of 6.39915 on 4 procs for 2000 steps with 2354 atoms
|
||||
|
||||
Performance: 135.018 ns/day, 0.178 hours/ns, 312.542 timesteps/s
|
||||
124.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
Hyper stats:
|
||||
Dynamics time (%) = 2.82706 (44.1788)
|
||||
Quench time (%) = 2.94107 (45.9603)
|
||||
Other time (%) = 0.559511 (8.74353)
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.2581 | 4.3754 | 4.4861 | 4.4 | 68.37
|
||||
Neigh | 0.165 | 0.171 | 0.178 | 1.1 | 2.67
|
||||
Comm | 0.40501 | 0.50426 | 0.58801 | 9.7 | 7.88
|
||||
Output | 0 | 0.00049996 | 0.0019999 | 0.0 | 0.01
|
||||
Modify | 0.74901 | 0.78851 | 0.82701 | 3.4 | 12.32
|
||||
Other | | 0.5595 | | | 8.74
|
||||
|
||||
Nlocal: 588.5 ave 610 max 570 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Nghost: 1965.75 ave 1984 max 1944 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 13783.2 ave 14264 max 13396 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
FullNghs: 136894 ave 139463 max 134036 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 547576
|
||||
Ave neighs/atom = 232.615
|
||||
Neighbor list builds = 192
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
Loading…
Reference in New Issue