forked from lijiext/lammps
updating output files
This commit is contained in:
Steve Plimpton
parent
881cc71a44
commit
e9384b6b17
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@ -1,993 +0,0 @@
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LAMMPS (10 Oct 2018)
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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 = 0.00108504 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 ${ny} 1
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replicate 8 8 1
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orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6)
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4 by 4 by 1 MPI processor grid
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36864 atoms
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Time spent = 0.0028758 secs
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# add adatoms
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include adatoms.list.${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 = 0.000183105 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 = 0.000178099 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 = 0.000179768 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 = 0.000184059 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 = 0.000173807 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 = 0.000167847 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 = 0.000169992 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 = 0.000166178 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 = 0.000172138 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 = 0.000165939 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 = 0.00018096 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 = 0.000165939 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 = 0.000164986 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 = 0.000168085 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 = 0.000170946 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 = 0.00018096 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 = 0.000168085 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 = 0.000165939 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 = 0.000168085 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 = 0.000165939 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 = 0.00018096 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 = 0.000166893 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 = 0.000168085 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 = 0.000169992 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 = 0.000188828 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 = 0.000174999 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 = 0.000164986 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 = 0.000165939 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 = 0.000166893 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 = 0.000164986 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 = 0.000174046 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 = 0.000166893 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 = 0.000165224 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 = 0.000164986 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 = 0.000166178 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 = 0.000183105 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 = 0.000164986 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 = 0.000164986 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 = 0.000169992 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 = 0.000165939 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 = 0.000174999 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 = 0.000163078 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 = 0.000164986 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 = 0.000163078 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 = 0.000164986 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 = 0.000178099 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 = 0.000165939 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 = 0.000164986 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 = 0.000164986 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 = 0.000164986 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 = 0.000175953 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 = 0.000154972 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 = 0.000156879 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 = 0.000159979 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 = 0.000166178 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 = 0.000157833 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 = 0.000155926 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 = 0.000156879 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 = 0.000155926 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 = 0.000156879 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 = 0.000158072 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 = 0.000157833 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 = 0.000154018 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 = 0.000156164 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 = 0.000247002 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 = 0.000156164 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 = 0.000155926 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 = 0.000157833 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 = 0.000156879 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 = 0.00015521 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 = 0.000154972 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 = 0.000156879 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 = 0.000164032 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 = 0.0001719 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 = 0.000153065 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 = 0.000155926 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 = 0.000154972 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 = 0.000153065 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 = 0.000213146 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 = 0.000159979 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 = 0.000153065 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 = 0.000154972 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 = 0.000154972 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 = 0.000155926 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 = 0.00015521 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 = 0.000154018 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 = 0.000154018 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 = 0.000155926 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 = 0.000163078 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 = 0.000154972 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 = 0.000154972 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 = 0.000176907 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 = 0.000154972 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 = 0.000162125 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 = 0.000152826 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 = 0.000155926 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 = 0.000158072 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 = 0.000155926 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 = 0.000152826 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 = 0.000164986 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 = 0.000164986 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 = 0.000146866 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 = 0.000146866 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 = 0.000146151 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 = 0.000154018 secs
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create_atoms 1 single 28.5 23.5 4
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Created 1 atoms
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Time spent = 0.000145912 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 = 0.000159979 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 = 0.000148058 secs
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create_atoms 1 single 10.5 16.5 4
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Created 1 atoms
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Time spent = 0.000147104 secs
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create_atoms 1 single 38 45 4
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Created 1 atoms
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Time spent = 0.000144958 secs
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create_atoms 1 single 42.5 41.5 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 47.5 42.5 4
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Created 1 atoms
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Time spent = 0.000147104 secs
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create_atoms 1 single 38 7 4
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Created 1 atoms
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Time spent = 0.000146151 secs
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create_atoms 1 single 10 44 4
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Created 1 atoms
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Time spent = 0.000145912 secs
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create_atoms 1 single 29.5 27.5 4
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Created 1 atoms
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Time spent = 0.000146151 secs
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create_atoms 1 single 45 30 4
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Created 1 atoms
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Time spent = 0.000145912 secs
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create_atoms 1 single 3 9 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 8.5 35.5 4
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Created 1 atoms
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Time spent = 0.000146151 secs
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create_atoms 1 single 24 44 4
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Created 1 atoms
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Time spent = 0.000145912 secs
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create_atoms 1 single 47 4 4
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Created 1 atoms
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Time spent = 0.000144958 secs
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create_atoms 1 single 7.5 8.5 4
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Created 1 atoms
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Time spent = 0.000144958 secs
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create_atoms 1 single 32.5 41.5 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 0.5 34.5 4
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Created 1 atoms
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Time spent = 0.000145912 secs
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create_atoms 1 single 11 8 4
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Created 1 atoms
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Time spent = 0.000147104 secs
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create_atoms 1 single 2 40 4
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Created 1 atoms
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Time spent = 0.000144958 secs
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create_atoms 1 single 25 24 4
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Created 1 atoms
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Time spent = 0.000146151 secs
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create_atoms 1 single 47.5 6.5 4
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Created 1 atoms
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Time spent = 0.000147104 secs
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create_atoms 1 single 39.5 28.5 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 17 21 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 32 43 4
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Created 1 atoms
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Time spent = 0.000146151 secs
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create_atoms 1 single 16.5 29.5 4
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Created 1 atoms
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Time spent = 0.000146151 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 = 0.000154018 secs
|
||||
create_atoms 1 single 39 22 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 24.5 36.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 33 31 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 35.5 35.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146151 secs
|
||||
create_atoms 1 single 14.5 34.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146866 secs
|
||||
create_atoms 1 single 34 28 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000153065 secs
|
||||
create_atoms 1 single 37 41 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000145912 secs
|
||||
create_atoms 1 single 33 46 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 27.5 28.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000145197 secs
|
||||
create_atoms 1 single 40.5 22.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000150919 secs
|
||||
create_atoms 1 single 27.5 1.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146151 secs
|
||||
create_atoms 1 single 12 2 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000151873 secs
|
||||
create_atoms 1 single 36 43 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144005 secs
|
||||
create_atoms 1 single 28.5 9.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146151 secs
|
||||
create_atoms 1 single 20.5 25.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 3 3 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144005 secs
|
||||
create_atoms 1 single 38 33 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146151 secs
|
||||
create_atoms 1 single 3 20 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000154972 secs
|
||||
create_atoms 1 single 35 11 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000145912 secs
|
||||
create_atoms 1 single 5 25 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144005 secs
|
||||
create_atoms 1 single 36.5 6.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144005 secs
|
||||
create_atoms 1 single 19.5 24.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000236988 secs
|
||||
create_atoms 1 single 27 41 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000169992 secs
|
||||
create_atoms 1 single 39.5 11.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138998 secs
|
||||
create_atoms 1 single 21.5 2.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000136852 secs
|
||||
create_atoms 1 single 46.5 15.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138998 secs
|
||||
create_atoms 1 single 13 24 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000137091 secs
|
||||
create_atoms 1 single 11 37 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144005 secs
|
||||
create_atoms 1 single 11.5 31.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000144958 secs
|
||||
create_atoms 1 single 47 0 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 25.5 17.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.00014019 secs
|
||||
create_atoms 1 single 32 11 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 8 17 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 27.5 12.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000137806 secs
|
||||
create_atoms 1 single 25 7 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000146151 secs
|
||||
create_atoms 1 single 25.5 37.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000139952 secs
|
||||
create_atoms 1 single 12 15 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 1 7 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138998 secs
|
||||
create_atoms 1 single 18.5 47.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 5 38 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000136852 secs
|
||||
create_atoms 1 single 42 19 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000149012 secs
|
||||
create_atoms 1 single 30.5 7.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138044 secs
|
||||
create_atoms 1 single 42.5 7.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000138998 secs
|
||||
create_atoms 1 single 26.5 18.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000153065 secs
|
||||
create_atoms 1 single 18.5 1.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000137091 secs
|
||||
create_atoms 1 single 41.5 10.5 4
|
||||
Created 1 atoms
|
||||
Time spent = 0.000140905 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:488)
|
||||
|
||||
# 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 4.3687 on 16 procs for 1000 steps with 37048 atoms
|
||||
|
||||
Performance: 98.885 ns/day, 0.243 hours/ns, 228.901 timesteps/s
|
||||
98.4% 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 | 3.3828 | 3.4667 | 2.3 | 77.43
|
||||
Neigh | 0.20856 | 0.23127 | 0.24382 | 1.9 | 5.29
|
||||
Comm | 0.33313 | 0.45075 | 0.55485 | 9.2 | 10.32
|
||||
Output | 0.00042987 | 0.00044042 | 0.00049591 | 0.0 | 0.01
|
||||
Modify | 0.18811 | 0.28363 | 0.36798 | 9.7 | 6.49
|
||||
Other | | 0.01983 | | | 0.45
|
||||
|
||||
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:488)
|
||||
|
||||
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 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
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 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
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.566 | 7.567 | 7.567 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]
|
||||
0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 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 0 4e+19 0 0 0 0 0 0 0 1540 0 0 0
|
||||
Loop time of 0.540347 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] f_HL[22] f_HL[23]
|
||||
0 401.24089 -205562.85 23.271302 74 0.18753621 1 6.0138739 703.62325 0 0.55802338 3.5350432 0 0 0 4e+19 10.115141 10.115141 0 0 0 0 0 0 0 0 0
|
||||
100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||
Loop time of 0.579085 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] f_HL[22] f_HL[23]
|
||||
100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||
184 399.15639 -206534.96 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 49.934783 0.21714886 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 3680 0 0 0
|
||||
Loop time of 0.556056 on 16 procs for 84 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] f_HL[22] f_HL[23]
|
||||
100 399.15639 -205546.21 22.903938 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||
200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||
Loop time of 0.581214 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] f_HL[22] f_HL[23]
|
||||
200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||
275 403.01717 -206534.96 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 66.145455 0.29040418 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 5500 0 0 0
|
||||
Loop time of 0.481812 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] f_HL[22] f_HL[23]
|
||||
200 403.01717 -205543.17 21.115577 91 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||
300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||
Loop time of 0.5757 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] f_HL[22] f_HL[23]
|
||||
300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||
377 399.01963 -206534.96 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 73.225464 0.31760598 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 7540 0 0 0
|
||||
Loop time of 0.514907 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] f_HL[22] f_HL[23]
|
||||
300 399.01963 -205541.46 19.137003 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||
400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||
Loop time of 0.577371 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] f_HL[22] f_HL[23]
|
||||
400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||
471 398.15351 -206534.96 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 78.163482 0.33881076 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 9420 0 0 0
|
||||
Loop time of 0.465473 on 16 procs for 71 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] f_HL[22] f_HL[23]
|
||||
400 398.15351 -205544.87 20.470689 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||
500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||
Loop time of 0.579188 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] f_HL[22] f_HL[23]
|
||||
500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||
577 400.29399 -206534.96 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 79.710572 0.3455768 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 11540 0 0 0
|
||||
Loop time of 0.502193 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] f_HL[22] f_HL[23]
|
||||
500 400.29399 -205544.98 17.051107 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||
600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||
Loop time of 0.694955 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] f_HL[22] f_HL[23]
|
||||
600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||
680 400.96099 -206534.96 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 81.188235 0.35174818 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 13600 0 0 0
|
||||
Loop time of 0.529041 on 16 procs for 80 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] f_HL[22] f_HL[23]
|
||||
600 400.96099 -205544.56 20.904088 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||
700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.1853748 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
|
||||
Loop time of 0.590093 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] f_HL[22] f_HL[23]
|
||||
700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.2139704 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
|
||||
790 397.78618 -206534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.1995704 81.625316 0.35310868 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 15800 0 0 0
|
||||
Loop time of 0.594281 on 16 procs for 90 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] f_HL[22] f_HL[23]
|
||||
700 397.78618 -205534.96 20.236364 94 0.51088027 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.205089 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 1 2 6
|
||||
800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
|
||||
Loop time of 0.583824 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] f_HL[22] f_HL[23]
|
||||
800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
|
||||
872 399.66919 -206535.54 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 84.739679 0.36548679 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 17440 1 2 6
|
||||
Loop time of 0.46886 on 16 procs for 72 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] f_HL[22] f_HL[23]
|
||||
800 399.66919 -205547.44 21.2852 94 0.44964213 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 2 4 13
|
||||
900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||
Loop time of 0.585137 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] f_HL[22] f_HL[23]
|
||||
900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||
975 401.5853 -206535.54 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 84.939487 0.36762438 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 19500 2 4 13
|
||||
Loop time of 0.502012 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] f_HL[22] f_HL[23]
|
||||
900 401.5853 -205544.22 19.307938 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||
1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||
Loop time of 0.588597 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] f_HL[22] f_HL[23]
|
||||
1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||
1083 395.06218 -206535.54 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 85.421053 0.36763584 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 21660 2 4 13
|
||||
Loop time of 0.543222 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] f_HL[22] f_HL[23]
|
||||
1000 395.06218 -205526.35 17.514191 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||
1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
|
||||
Loop time of 0.590075 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] f_HL[22] f_HL[23]
|
||||
1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
|
||||
1177 400.04484 -206535.53 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 86.464741 0.37201529 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 23540 2 4 13
|
||||
Loop time of 0.500839 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] f_HL[22] f_HL[23]
|
||||
1100 400.04484 -205545.92 19.518413 89 0.429675 0.39705701 6.0137119 703.6043 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 3 6 19
|
||||
1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||
Loop time of 0.583971 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] f_HL[22] f_HL[23]
|
||||
1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||
1277 400.7462 -206535.53 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 86.806578 0.37396584 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 25540 3 6 19
|
||||
Loop time of 0.509118 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] f_HL[22] f_HL[23]
|
||||
1200 400.7462 -205543.2 21.169281 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||
1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||
Loop time of 0.587306 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] f_HL[22] f_HL[23]
|
||||
1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||
1375 398.53702 -206535.53 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 87.455273 0.37616341 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 27500 3 6 19
|
||||
Loop time of 0.483781 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] f_HL[22] f_HL[23]
|
||||
1300 398.53702 -205539.33 21.35787 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||
1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||
Loop time of 0.586411 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] f_HL[22] f_HL[23]
|
||||
1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||
1471 402.80537 -206535.53 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 88.193746 0.37856948 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 29420 3 6 19
|
||||
Loop time of 0.473799 on 16 procs for 71 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] f_HL[22] f_HL[23]
|
||||
1400 402.80537 -205549.3 19.481632 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||
1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
|
||||
Loop time of 0.587342 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] f_HL[22] f_HL[23]
|
||||
1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
|
||||
1574 402.0803 -206535.53 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 88.491741 0.37898213 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 31480 3 6 19
|
||||
Loop time of 0.493982 on 16 procs for 74 steps with 37048 atoms
|
||||
|
||||
Final hyper stats ...
|
||||
|
||||
Cummulative quantities for fix hyper:
|
||||
hyper time = 30000
|
||||
event timesteps = 3
|
||||
# of atoms in events = 6
|
||||
Quantities for this hyper run:
|
||||
event timesteps = 3
|
||||
# of atoms in events = 6
|
||||
max length of any bond = 4.4266
|
||||
max drift distance of any atom = 2.31777
|
||||
fraction of steps & bonds with zero bias = 0.0704091
|
||||
Current quantities:
|
||||
ave bonds/atom = 6.01371
|
||||
Cummulative quantities specific tofix hyper/local:
|
||||
# of new bonds formed = 19
|
||||
max bonds/atom = 13
|
||||
Quantities for this hyper run specific to fix hyper/local:
|
||||
ave boosted bonds/step = 92.8573
|
||||
ave boost coeff of all bonds = 0.397679
|
||||
max boost coeff of any bond = 0.414894
|
||||
min boost coeff of any bond = 0.383728
|
||||
max dist from my box of any non-maxstrain bond ghost atom = 10.333
|
||||
max dist from my box of any bond ghost atom = 10.3858
|
||||
count of ghost bond neighbors not found on reneighbor steps = 0
|
||||
lost bond partners = 0
|
||||
ave bias coeff for lost bond partners = 0
|
||||
bias overlaps = 0
|
||||
non-matching bias coeffs = 0
|
||||
CPU time for bond builds = 0.044807
|
||||
Current quantities specific to fix hyper/local:
|
||||
neighbor bonds/bond = 703.604
|
||||
ave boost coeff for all bonds = 0.396356
|
||||
|
||||
Loop time of 17.9972 on 16 procs for 1500 steps with 37048 atoms
|
||||
|
||||
Performance: 36.006 ns/day, 0.667 hours/ns, 83.346 timesteps/s
|
||||
120.7% CPU use with 16 MPI tasks x no OpenMP threads
|
||||
|
||||
Hyper stats:
|
||||
Dynamics time (%) = 8.87027 (49.2869)
|
||||
Quench time (%) = 8.15972 (45.3388)
|
||||
Other time (%) = 1.2212 (6.78552)
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.6 | 11.848 | 12.043 | 3.9 | 65.83
|
||||
Neigh | 0.50025 | 0.52638 | 0.55163 | 2.1 | 2.92
|
||||
Comm | 0.34528 | 0.49905 | 0.66742 | 13.3 | 2.77
|
||||
Output | 0.0021305 | 0.0021461 | 0.0022686 | 0.1 | 0.01
|
||||
Modify | 3.7498 | 3.9009 | 3.9786 | 2.8 | 21.67
|
||||
Other | | 1.221 | | | 6.79
|
||||
|
||||
Nlocal: 2315.5 ave 2361 max 2267 min
|
||||
Histogram: 1 1 0 4 2 1 3 3 0 1
|
||||
Nghost: 3187.88 ave 3236 max 3141 min
|
||||
Histogram: 1 0 3 2 2 1 4 1 1 1
|
||||
Neighs: 53950.6 ave 54989 max 53049 min
|
||||
Histogram: 2 0 3 2 1 2 4 1 0 1
|
||||
FullNghs: 542951 ave 554654 max 533224 min
|
||||
Histogram: 1 2 3 1 2 2 2 2 0 1
|
||||
|
||||
Total # of neighbors = 8687214
|
||||
Ave neighs/atom = 234.485
|
||||
Neighbor list builds = 165
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:22
|
||||
Loading…
Reference in New Issue