1003 lines
52 KiB
Plaintext
1003 lines
52 KiB
Plaintext
LAMMPS (28 Feb 2019)
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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 1500
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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 zoom index 1.8
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variable seed index 826626413
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variable tol index 1.0e-15
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variable add index 37K
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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 4 by 2 MPI processor grid
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create_atoms 1 box
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Created 576 atoms
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Time spent = 0.00110102 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 8 ${ny} 1
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replicate 8 8 1
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orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6)
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4 by 4 by 1 MPI processor grid
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36864 atoms
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Time spent = 0.00289989 secs
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# add adatoms
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include adatoms.list.${add}
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include adatoms.list.37K
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create_atoms 1 single 27.5 9.5 4
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Created 1 atoms
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Time spent = 0.000200033 secs
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create_atoms 1 single 16 9 4
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Created 1 atoms
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Time spent = 0.000183105 secs
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create_atoms 1 single 10 12 4
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Created 1 atoms
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Time spent = 0.000180006 secs
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create_atoms 1 single 31 44 4
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Created 1 atoms
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Time spent = 0.000190973 secs
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create_atoms 1 single 13 17 4
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Created 1 atoms
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Time spent = 0.000185013 secs
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create_atoms 1 single 8.5 28.5 4
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Created 1 atoms
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Time spent = 0.00018692 secs
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create_atoms 1 single 23 26 4
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Created 1 atoms
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Time spent = 0.000179052 secs
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create_atoms 1 single 38 27 4
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Created 1 atoms
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Time spent = 0.000191927 secs
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create_atoms 1 single 37.5 4.5 4
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Created 1 atoms
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Time spent = 0.000238895 secs
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create_atoms 1 single 41.5 47.5 4
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Created 1 atoms
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Time spent = 0.000191927 secs
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create_atoms 1 single 20.5 37.5 4
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Created 1 atoms
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Time spent = 0.000185966 secs
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create_atoms 1 single 5 8 4
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Created 1 atoms
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Time spent = 0.000170946 secs
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create_atoms 1 single 2.5 16.5 4
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Created 1 atoms
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Time spent = 0.000174046 secs
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create_atoms 1 single 38.5 45.5 4
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Created 1 atoms
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Time spent = 0.000172853 secs
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create_atoms 1 single 9 0 4
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Created 1 atoms
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Time spent = 0.000187159 secs
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create_atoms 1 single 39 32 4
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Created 1 atoms
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Time spent = 0.000180006 secs
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create_atoms 1 single 45.5 11.5 4
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Created 1 atoms
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Time spent = 0.000189066 secs
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create_atoms 1 single 40 0 4
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Created 1 atoms
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Time spent = 0.000170946 secs
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create_atoms 1 single 44.5 2.5 4
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Created 1 atoms
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Time spent = 0.000191927 secs
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create_atoms 1 single 4.5 44.5 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 24.5 13.5 4
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Created 1 atoms
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Time spent = 0.000166893 secs
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create_atoms 1 single 47.5 23.5 4
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Created 1 atoms
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Time spent = 0.000181913 secs
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create_atoms 1 single 1 20 4
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Created 1 atoms
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Time spent = 0.000167131 secs
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create_atoms 1 single 38.5 31.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 12.5 12.5 4
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Created 1 atoms
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Time spent = 0.000165939 secs
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create_atoms 1 single 2 27 4
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Created 1 atoms
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Time spent = 0.000170231 secs
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create_atoms 1 single 21 5 4
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Created 1 atoms
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Time spent = 0.00018096 secs
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create_atoms 1 single 47 12 4
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Created 1 atoms
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Time spent = 0.000166178 secs
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create_atoms 1 single 32.5 46.5 4
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Created 1 atoms
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Time spent = 0.000166893 secs
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create_atoms 1 single 9.5 40.5 4
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Created 1 atoms
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Time spent = 0.000165939 secs
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create_atoms 1 single 8.5 2.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 41.5 22.5 4
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Created 1 atoms
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Time spent = 0.000175953 secs
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create_atoms 1 single 29 11 4
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Created 1 atoms
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Time spent = 0.000165939 secs
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create_atoms 1 single 3.5 3.5 4
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Created 1 atoms
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Time spent = 0.000174999 secs
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create_atoms 1 single 5 21 4
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Created 1 atoms
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Time spent = 0.0001719 secs
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create_atoms 1 single 46.5 31.5 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 35 46 4
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Created 1 atoms
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Time spent = 0.000178099 secs
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create_atoms 1 single 40.5 41.5 4
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Created 1 atoms
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Time spent = 0.000168085 secs
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create_atoms 1 single 10 22 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 43.5 14.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 42 42 4
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Created 1 atoms
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Time spent = 0.000184059 secs
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create_atoms 1 single 4 26 4
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Created 1 atoms
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Time spent = 0.000178814 secs
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create_atoms 1 single 19 34 4
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Created 1 atoms
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Time spent = 0.0001688 secs
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create_atoms 1 single 33 9 4
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Created 1 atoms
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Time spent = 0.000168085 secs
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create_atoms 1 single 0.5 45.5 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 30.5 32.5 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 25.5 5.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 47.5 39.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 15 13 4
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Created 1 atoms
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Time spent = 0.000174046 secs
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create_atoms 1 single 21 21 4
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Created 1 atoms
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Time spent = 0.000166893 secs
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create_atoms 1 single 14 28 4
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Created 1 atoms
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Time spent = 0.000170946 secs
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create_atoms 1 single 9 34 4
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Created 1 atoms
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Time spent = 0.000174999 secs
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create_atoms 1 single 7 38 4
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Created 1 atoms
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Time spent = 0.000167847 secs
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create_atoms 1 single 11 35 4
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Created 1 atoms
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Time spent = 0.000168085 secs
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create_atoms 1 single 20.5 45.5 4
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Created 1 atoms
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Time spent = 0.000177145 secs
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create_atoms 1 single 30.5 31.5 4
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Created 1 atoms
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Time spent = 0.000167131 secs
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create_atoms 1 single 32.5 2.5 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 21.5 3.5 4
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Created 1 atoms
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Time spent = 0.000166893 secs
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create_atoms 1 single 23 12 4
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Created 1 atoms
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Time spent = 0.000169039 secs
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create_atoms 1 single 4.5 33.5 4
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Created 1 atoms
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Time spent = 0.000178099 secs
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create_atoms 1 single 46 43 4
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Created 1 atoms
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Time spent = 0.000175953 secs
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create_atoms 1 single 42.5 45.5 4
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Created 1 atoms
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Time spent = 0.000169992 secs
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create_atoms 1 single 4.5 10.5 4
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Created 1 atoms
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Time spent = 0.000175953 secs
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create_atoms 1 single 33.5 15.5 4
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Created 1 atoms
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Time spent = 0.000158787 secs
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create_atoms 1 single 24 5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 13 16 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 16.5 23.5 4
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Created 1 atoms
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Time spent = 0.000160933 secs
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create_atoms 1 single 45.5 28.5 4
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Created 1 atoms
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Time spent = 0.000159025 secs
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create_atoms 1 single 44.5 5.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 27.5 46.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 44.5 12.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 12 41 4
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Created 1 atoms
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Time spent = 0.000166893 secs
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create_atoms 1 single 6 4 4
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Created 1 atoms
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Time spent = 0.0001688 secs
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create_atoms 1 single 31.5 10.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 1 44 4
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Created 1 atoms
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Time spent = 0.000157833 secs
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create_atoms 1 single 31 4 4
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Created 1 atoms
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Time spent = 0.000156879 secs
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create_atoms 1 single 21 33 4
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Created 1 atoms
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Time spent = 0.000172138 secs
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create_atoms 1 single 3 33 4
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Created 1 atoms
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Time spent = 0.000156879 secs
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create_atoms 1 single 15 10 4
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Created 1 atoms
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Time spent = 0.000156879 secs
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create_atoms 1 single 28.5 22.5 4
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Created 1 atoms
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Time spent = 0.000161886 secs
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create_atoms 1 single 43 1 4
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Created 1 atoms
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Time spent = 0.000166178 secs
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create_atoms 1 single 3.5 0.5 4
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Created 1 atoms
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Time spent = 0.000164986 secs
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create_atoms 1 single 41 37 4
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Created 1 atoms
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Time spent = 0.000160933 secs
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create_atoms 1 single 18.5 43.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 17 27 4
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Created 1 atoms
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Time spent = 0.000159025 secs
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create_atoms 1 single 3 5 4
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Created 1 atoms
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Time spent = 0.000161171 secs
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create_atoms 1 single 18.5 23.5 4
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Created 1 atoms
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Time spent = 0.000164986 secs
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create_atoms 1 single 31.5 14.5 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 41 31 4
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Created 1 atoms
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Time spent = 0.000159979 secs
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create_atoms 1 single 22 3 4
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Created 1 atoms
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Time spent = 0.000158787 secs
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create_atoms 1 single 14.5 40.5 4
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Created 1 atoms
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Time spent = 0.000156879 secs
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create_atoms 1 single 9 38 4
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Created 1 atoms
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Time spent = 0.000155926 secs
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create_atoms 1 single 36 42 4
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Created 1 atoms
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Time spent = 0.000170231 secs
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create_atoms 1 single 33 22 4
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Created 1 atoms
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Time spent = 0.000158072 secs
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create_atoms 1 single 15.5 47.5 4
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Created 1 atoms
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Time spent = 0.000162125 secs
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create_atoms 1 single 3 0 4
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Created 1 atoms
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Time spent = 0.000157118 secs
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create_atoms 1 single 25.5 27.5 4
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Created 1 atoms
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Time spent = 0.000159025 secs
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create_atoms 1 single 2.5 28.5 4
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Created 1 atoms
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Time spent = 0.000166178 secs
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create_atoms 1 single 29.5 28.5 4
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Created 1 atoms
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Time spent = 0.000160933 secs
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create_atoms 1 single 44.5 18.5 4
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Created 1 atoms
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Time spent = 0.000155926 secs
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create_atoms 1 single 26 40 4
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Created 1 atoms
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Time spent = 0.000157833 secs
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create_atoms 1 single 41 27 4
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Created 1 atoms
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Time spent = 0.000156879 secs
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create_atoms 1 single 39.5 5.5 4
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Created 1 atoms
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Time spent = 0.000167847 secs
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create_atoms 1 single 3 38 4
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Created 1 atoms
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Time spent = 0.000156164 secs
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create_atoms 1 single 35 29 4
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Created 1 atoms
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Time spent = 0.000154018 secs
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create_atoms 1 single 11 19 4
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Created 1 atoms
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Time spent = 0.000164032 secs
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create_atoms 1 single 18 1 4
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Created 1 atoms
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Time spent = 0.000154972 secs
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create_atoms 1 single 39.5 40.5 4
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Created 1 atoms
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Time spent = 0.000157118 secs
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create_atoms 1 single 46 17 4
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Created 1 atoms
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Time spent = 0.000164986 secs
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|
create_atoms 1 single 1.5 23.5 4
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Created 1 atoms
|
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Time spent = 0.00015521 secs
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|
create_atoms 1 single 28.5 23.5 4
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Created 1 atoms
|
|
Time spent = 0.000153065 secs
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|
create_atoms 1 single 10 28 4
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Created 1 atoms
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Time spent = 0.000154018 secs
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|
create_atoms 1 single 19 47 4
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Created 1 atoms
|
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Time spent = 0.000159979 secs
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|
create_atoms 1 single 10.5 16.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000163078 secs
|
|
create_atoms 1 single 38 45 4
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Created 1 atoms
|
|
Time spent = 0.000158072 secs
|
|
create_atoms 1 single 42.5 41.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000159025 secs
|
|
create_atoms 1 single 47.5 42.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000155926 secs
|
|
create_atoms 1 single 38 7 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154018 secs
|
|
create_atoms 1 single 10 44 4
|
|
Created 1 atoms
|
|
Time spent = 0.000158072 secs
|
|
create_atoms 1 single 29.5 27.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000159025 secs
|
|
create_atoms 1 single 45 30 4
|
|
Created 1 atoms
|
|
Time spent = 0.000172138 secs
|
|
create_atoms 1 single 3 9 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 8.5 35.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000148058 secs
|
|
create_atoms 1 single 24 44 4
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|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 47 4 4
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|
Created 1 atoms
|
|
Time spent = 0.000155926 secs
|
|
create_atoms 1 single 7.5 8.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000146866 secs
|
|
create_atoms 1 single 32.5 41.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000146151 secs
|
|
create_atoms 1 single 0.5 34.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 11 8 4
|
|
Created 1 atoms
|
|
Time spent = 0.000146866 secs
|
|
create_atoms 1 single 2 40 4
|
|
Created 1 atoms
|
|
Time spent = 0.000148058 secs
|
|
create_atoms 1 single 25 24 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154018 secs
|
|
create_atoms 1 single 47.5 6.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 39.5 28.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000147104 secs
|
|
create_atoms 1 single 17 21 4
|
|
Created 1 atoms
|
|
Time spent = 0.000150919 secs
|
|
create_atoms 1 single 32 43 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149012 secs
|
|
create_atoms 1 single 16.5 29.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154972 secs
|
|
create_atoms 1 single 34 34 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 11.5 3.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000148058 secs
|
|
create_atoms 1 single 39 22 4
|
|
Created 1 atoms
|
|
Time spent = 0.000148058 secs
|
|
create_atoms 1 single 24.5 36.5 4
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|
Created 1 atoms
|
|
Time spent = 0.000146151 secs
|
|
create_atoms 1 single 33 31 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149965 secs
|
|
create_atoms 1 single 35.5 35.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000185966 secs
|
|
create_atoms 1 single 14.5 34.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 34 28 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 37 41 4
|
|
Created 1 atoms
|
|
Time spent = 0.000146866 secs
|
|
create_atoms 1 single 33 46 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149965 secs
|
|
create_atoms 1 single 27.5 28.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149965 secs
|
|
create_atoms 1 single 40.5 22.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000148773 secs
|
|
create_atoms 1 single 27.5 1.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.00014782 secs
|
|
create_atoms 1 single 12 2 4
|
|
Created 1 atoms
|
|
Time spent = 0.000146151 secs
|
|
create_atoms 1 single 36 43 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 28.5 9.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 20.5 25.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154972 secs
|
|
create_atoms 1 single 3 3 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 38 33 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 3 20 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149012 secs
|
|
create_atoms 1 single 35 11 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154018 secs
|
|
create_atoms 1 single 5 25 4
|
|
Created 1 atoms
|
|
Time spent = 0.00014782 secs
|
|
create_atoms 1 single 36.5 6.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000152111 secs
|
|
create_atoms 1 single 19.5 24.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 27 41 4
|
|
Created 1 atoms
|
|
Time spent = 0.000147104 secs
|
|
create_atoms 1 single 39.5 11.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 21.5 2.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000152111 secs
|
|
create_atoms 1 single 46.5 15.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 13 24 4
|
|
Created 1 atoms
|
|
Time spent = 0.000153065 secs
|
|
create_atoms 1 single 11 37 4
|
|
Created 1 atoms
|
|
Time spent = 0.000146866 secs
|
|
create_atoms 1 single 11.5 31.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000158787 secs
|
|
create_atoms 1 single 47 0 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 25.5 17.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144005 secs
|
|
create_atoms 1 single 32 11 4
|
|
Created 1 atoms
|
|
Time spent = 0.000149012 secs
|
|
create_atoms 1 single 8 17 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 27.5 12.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 25 7 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 25.5 37.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000161886 secs
|
|
create_atoms 1 single 12 15 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 1 7 4
|
|
Created 1 atoms
|
|
Time spent = 0.000154972 secs
|
|
create_atoms 1 single 18.5 47.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000162125 secs
|
|
create_atoms 1 single 5 38 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145197 secs
|
|
create_atoms 1 single 42 19 4
|
|
Created 1 atoms
|
|
Time spent = 0.000147104 secs
|
|
create_atoms 1 single 30.5 7.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 42.5 7.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000145912 secs
|
|
create_atoms 1 single 26.5 18.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000150919 secs
|
|
create_atoms 1 single 18.5 1.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000144958 secs
|
|
create_atoms 1 single 41.5 10.5 4
|
|
Created 1 atoms
|
|
Time spent = 0.000151873 secs
|
|
|
|
# define frozen substrate and mobile atoms
|
|
|
|
region base block INF INF INF INF 0 1.8
|
|
set region base type 2
|
|
18432 settings made for type
|
|
group base type 2
|
|
18432 atoms in group base
|
|
group mobile type 1
|
|
18616 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 826626413 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:487)
|
|
|
|
# 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 = 62 62 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) = 3.359 | 3.359 | 3.36 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -206220.22 0 -206220.22 -52155.664
|
|
100 188.18127 -206044.43 0 -205591.63 -25068.83
|
|
200 274.34464 -205860.78 0 -205200.66 -40191.797
|
|
300 325.66286 -205750.01 0 -204966.4 -31510.222
|
|
400 352.48242 -205675.42 0 -204827.28 -35058.064
|
|
500 370.88571 -205619.66 0 -204727.25 -32735.022
|
|
600 388.62129 -205592.87 0 -204657.78 -33904.556
|
|
700 389.54874 -205579.73 0 -204642.4 -32769.852
|
|
800 395.56074 -205576.82 0 -204625.03 -33755.948
|
|
900 398.03458 -205564.48 0 -204606.74 -32777.103
|
|
1000 401.24089 -205562.85 0 -204597.4 -33785.341
|
|
Loop time of 4.22555 on 16 procs for 1000 steps with 37048 atoms
|
|
|
|
Performance: 102.235 ns/day, 0.235 hours/ns, 236.655 timesteps/s
|
|
98.5% CPU use with 16 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 3.2988 | 3.3283 | 3.3788 | 1.5 | 78.77
|
|
Neigh | 0.22391 | 0.23756 | 0.28119 | 2.7 | 5.62
|
|
Comm | 0.31341 | 0.3888 | 0.49372 | 8.0 | 9.20
|
|
Output | 0.00041842 | 0.00042947 | 0.00048399 | 0.0 | 0.01
|
|
Modify | 0.17166 | 0.2512 | 0.35242 | 9.5 | 5.94
|
|
Other | | 0.0193 | | | 0.46
|
|
|
|
Nlocal: 2315.5 ave 2332 max 2297 min
|
|
Histogram: 2 0 0 3 4 0 2 1 2 2
|
|
Nghost: 3186.31 ave 3205 max 3170 min
|
|
Histogram: 2 1 3 0 2 3 2 1 0 2
|
|
Neighs: 55590.9 ave 56174 max 55103 min
|
|
Histogram: 2 2 1 1 4 1 3 0 0 2
|
|
|
|
Total # of neighbors = 889454
|
|
Ave neighs/atom = 24.0082
|
|
Neighbor list builds = 105
|
|
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:705)
|
|
|
|
thermo_modify lost ignore
|
|
thermo_modify temp tmobile
|
|
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:487)
|
|
|
|
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
|
|
|
|
# test of histogramming and dump output of bias coeffs
|
|
|
|
#fix histo all ave/histo 10 100 1000 0.9 1.1 100 f_HL # mode vector kind local file tmp.histo
|
|
#dump 2 all local 1000 tmp.local f_HL
|
|
|
|
# run
|
|
|
|
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 1500 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 1500 100 HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 1500 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
|
|
hyper 1500 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
|
|
WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:133)
|
|
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 = 62 62 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) = 6.941 | 6.942 | 6.942 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]
|
|
0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0
|
|
77 401.24089 -206534.96 0 0 0 1 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1540 0 0 0
|
|
Loop time of 0.51152 on 16 procs for 77 steps with 37048 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]
|
|
0 401.24089 -205562.85 24.755808 79 0.18753621 0 6.0138739 705.15041 3.5350432 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0
|
|
100 400.6027 -205547.79 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0
|
|
Loop time of 0.453073 on 16 procs for 100 steps with 37048 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]
|
|
100 400.6027 -205547.79 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0
|
|
177 400.6027 -206534.96 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 52.39548 0.03245633 0.0067931852 0.56435106 0.98969319 1.0024404 0 0 0 0 0 3540 0 0 0
|
|
Loop time of 0.494676 on 16 procs for 77 steps with 37048 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]
|
|
100 400.6027 -205547.79 21.854339 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0
|
|
200 400.46944 -205544.7 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0
|
|
Loop time of 0.450918 on 16 procs for 100 steps with 37048 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]
|
|
200 400.46944 -205544.7 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0
|
|
273 400.46944 -206534.96 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 67.783883 0.040097271 0.0058362605 0.73135994 0.98259113 1.0048777 0 0 0 0 0 5460 0 0 0
|
|
Loop time of 0.488918 on 16 procs for 73 steps with 37048 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]
|
|
200 400.46944 -205544.7 23.349184 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0
|
|
300 396.89568 -205540.38 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0
|
|
Loop time of 0.45579 on 16 procs for 100 steps with 37048 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]
|
|
300 396.89568 -205540.38 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0
|
|
373 396.89568 -206534.96 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 75.101877 0.047799236 0.0063898904 0.80256219 0.97756247 1.0073497 0 0 0 0 0 7460 0 0 0
|
|
Loop time of 0.49254 on 16 procs for 73 steps with 37048 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]
|
|
300 396.89568 -205540.38 19.394206 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0
|
|
400 399.1218 -205541.68 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0
|
|
Loop time of 0.452751 on 16 procs for 100 steps with 37048 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]
|
|
400 399.1218 -205541.68 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0
|
|
475 399.1218 -206534.96 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 78.633684 0.055982437 0.0068271264 0.84002224 0.97044214 1.0098482 0 0 0 0 0 9500 0 0 0
|
|
Loop time of 0.4963 on 16 procs for 75 steps with 37048 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]
|
|
400 399.1218 -205541.68 18.990689 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0
|
|
500 399.61667 -205539.79 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0
|
|
Loop time of 0.45226 on 16 procs for 100 steps with 37048 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]
|
|
500 399.61667 -205539.79 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0
|
|
577 399.61667 -206534.96 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 80.781629 0.063096694 0.0076591363 0.86420428 0.96745199 1.0123163 0 0 0 0 0 11540 0 0 0
|
|
Loop time of 0.518479 on 16 procs for 77 steps with 37048 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]
|
|
500 399.61667 -205539.79 19.79402 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0
|
|
600 397.41676 -205529.51 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0
|
|
Loop time of 0.452059 on 16 procs for 100 steps with 37048 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]
|
|
600 397.41676 -205529.51 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0
|
|
677 397.41676 -206534.96 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 82.973412 0.066686842 0.0091859078 0.8837171 0.96713729 1.0148143 0 0 0 0 0 13540 0 0 0
|
|
Loop time of 0.5171 on 16 procs for 77 steps with 37048 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]
|
|
600 397.41676 -205529.51 20.336526 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0
|
|
700 403.33442 -205550.89 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0
|
|
Loop time of 0.450117 on 16 procs for 100 steps with 37048 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]
|
|
700 403.33442 -205550.89 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0
|
|
783 403.33442 -206534.96 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 84.157088 0.068078003 0.0094089081 0.89129847 0.9641519 1.0173022 0 0 0 0 0 15660 0 0 0
|
|
Loop time of 0.541959 on 16 procs for 83 steps with 37048 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]
|
|
700 403.33442 -205550.89 18.955589 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0
|
|
800 397.5897 -205530.58 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0
|
|
Loop time of 0.454322 on 16 procs for 100 steps with 37048 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]
|
|
800 397.5897 -205530.58 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0
|
|
877 397.5897 -206534.96 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 86.377423 0.070492258 0.0098477948 0.90931322 0.96199283 1.0198015 0 0 0 0 0 17540 0 0 0
|
|
Loop time of 0.502899 on 16 procs for 77 steps with 37048 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]
|
|
800 397.5897 -205530.58 19.29822 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0
|
|
900 402.04231 -205545.55 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0
|
|
Loop time of 0.451618 on 16 procs for 100 steps with 37048 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]
|
|
900 402.04231 -205545.55 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0
|
|
976 402.04231 -206534.96 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 87.5625 0.072594517 0.0091737752 0.91909569 0.95723843 1.0223007 0 0 0 0 0 19520 0 0 0
|
|
Loop time of 0.493429 on 16 procs for 76 steps with 37048 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]
|
|
900 402.04231 -205545.55 18.434576 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0
|
|
1000 403.13682 -205538.62 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0
|
|
Loop time of 0.452482 on 16 procs for 100 steps with 37048 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]
|
|
1000 403.13682 -205538.62 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0
|
|
1081 403.13682 -206534.96 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 87.856614 0.075589904 0.0088025018 0.92192014 0.95567008 1.0247999 0 0 0 0 0 21620 0 0 0
|
|
Loop time of 0.521678 on 16 procs for 81 steps with 37048 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]
|
|
1000 403.13682 -205538.62 20.371013 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0
|
|
1100 401.64961 -205531.15 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0
|
|
Loop time of 0.452415 on 16 procs for 100 steps with 37048 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]
|
|
1100 401.64961 -205531.15 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0
|
|
1179 401.64961 -206534.96 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 88.936387 0.077697032 0.0088979171 0.92972412 0.95206312 1.0272987 0 0 0 0 0 23580 0 0 0
|
|
Loop time of 0.50337 on 16 procs for 79 steps with 37048 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]
|
|
1100 401.64961 -205531.15 16.838708 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0
|
|
1200 400.40964 -205539.37 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 0 0 0 0 0 24000 0 0 0
|
|
Loop time of 0.44891 on 16 procs for 100 steps with 37048 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]
|
|
1200 400.40964 -205539.37 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 0 0 0 0 0 24000 0 0 0
|
|
1276 400.40964 -206534.97 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 89.816614 0.080458266 0.0085684868 0.93706567 0.95050066 1.029798 0 0 0 0 0 25520 0 0 0
|
|
Loop time of 0.508519 on 16 procs for 76 steps with 37048 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]
|
|
1200 400.40964 -205539.37 19.448471 100 0.41040038 0.99558682 6.0138739 705.141 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 2.2953088 0 0 0 0 24000 1 2 6
|
|
1300 401.71843 -205549 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6
|
|
Loop time of 0.453256 on 16 procs for 100 steps with 37048 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]
|
|
1300 401.71843 -205549 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6
|
|
1376 401.71843 -206534.97 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 90.354651 0.080786307 0.0080834567 0.94131435 0.95016182 1.0314365 2.2953088 0 0 0 0 27520 1 2 6
|
|
Loop time of 0.502886 on 16 procs for 76 steps with 37048 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]
|
|
1300 401.71843 -205549 19.863856 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6
|
|
1400 397.79762 -205534.95 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6
|
|
Loop time of 0.453094 on 16 procs for 100 steps with 37048 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]
|
|
1400 397.79762 -205534.95 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6
|
|
1477 397.79762 -206534.97 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 90.56872 0.080145025 0.0081557898 0.94432021 0.94925079 1.0339117 2.2953088 0 0 0 0 29540 1 2 6
|
|
Loop time of 0.515217 on 16 procs for 77 steps with 37048 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]
|
|
1400 397.79762 -205534.95 19.064345 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6
|
|
1500 400.56079 -205539.86 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 95.578667 0.080575861 0.0083561185 0.99615829 0.94636637 1.0355154 2.2953088 0 0 0 0 30000 1 2 6
|
|
Loop time of 0.450111 on 16 procs for 100 steps with 37048 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]
|
|
1500 400.56079 -205539.86 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 95.578667 0.080575861 0.0083561185 0.99615829 0.94636637 1.0355154 2.2953088 0 0 0 0 30000 1 2 6
|
|
1584 400.56079 -206534.97 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 90.510101 0.080575861 0.0083561185 0.94333171 0.94636637 1.0355154 2.2953088 0 0 0 0 31680 1 2 6
|
|
Loop time of 0.566455 on 16 procs for 84 steps with 37048 atoms
|
|
|
|
Final hyper stats ...
|
|
|
|
Cummulative quantities for fix hyper:
|
|
hyper time = 30000
|
|
time boost factor = 4000
|
|
event timesteps = 1
|
|
# of atoms in events = 2
|
|
Quantities for this hyper run:
|
|
event timesteps = 1
|
|
# of atoms in events = 2
|
|
max length of any bond = 4.63176
|
|
max drift distance of any atom = 2.29531
|
|
fraction of biased bonds with zero bias = 0.0805759
|
|
fraction of biased bonds with negative strain = 0.00835612
|
|
Current quantities:
|
|
ave bonds/atom = 6.01387
|
|
Cummulative quantities specific to fix hyper/local:
|
|
# of new bonds formed = 6
|
|
max bonds/atom = 13
|
|
Quantities for this hyper run specific to fix hyper/local:
|
|
ave biased bonds/step = 95.5787
|
|
ave bias coeff of all bonds = 0.996158
|
|
min bias coeff of any bond = 0.946366
|
|
max bias coeff of any bond = 1.03552
|
|
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 = 0.0147002
|
|
Current quantities specific to fix hyper/local:
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neighbor bonds/bond = 705.141
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ave boost coeff for all bonds = 0.994679
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Loop time of 14.9193 on 16 procs for 1500 steps with 37048 atoms
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Performance: 43.434 ns/day, 0.553 hours/ns, 100.541 timesteps/s
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128.3% CPU use with 16 MPI tasks x no OpenMP threads
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Hyper stats:
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Dynamics time (%) = 6.78318 (45.4657)
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Quench time (%) = 7.66443 (51.3725)
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Other time (%) = 0.189889 (1.27277)
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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 | 11.726 | 11.881 | 12.051 | 2.6 | 79.64
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Neigh | 0.49995 | 0.52243 | 0.54427 | 1.9 | 3.50
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Comm | 0.34477 | 0.51495 | 0.62326 | 10.4 | 3.45
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Output | 0.0017493 | 0.0017652 | 0.0018535 | 0.1 | 0.01
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Modify | 1.7669 | 1.8088 | 1.8523 | 1.7 | 12.12
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Other | | 0.1899 | | | 1.27
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Nlocal: 2315.5 ave 2353 max 2275 min
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Histogram: 1 1 1 3 0 2 5 2 0 1
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Nghost: 3187.62 ave 3228 max 3148 min
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Histogram: 1 0 2 4 2 2 1 3 0 1
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Neighs: 54002.8 ave 54567 max 53263 min
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Histogram: 1 0 2 1 3 2 2 1 1 3
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FullNghs: 542996 ave 554820 max 527895 min
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Histogram: 1 0 0 4 1 3 3 2 0 2
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Total # of neighbors = 8687932
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Ave neighs/atom = 234.505
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Neighbor list builds = 166
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Dangerous builds = 0
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Total wall time: 0:00:19
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