31b31f0a6a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10659 f3b2605a-c512-4ea7-a41b-209d697bcdaa
82 lines
2.5 KiB
Plaintext
82 lines
2.5 KiB
Plaintext
LAMMPS (24 Aug 2013)
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units real
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atom_style atomic
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# correct mass density = 1.0120
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# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2
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variable L equal 6
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variable w equal 2
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lattice fcc 5.405 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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region BOX block -$L $L -$L $L -$w $w
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region BOX block -6 $L -$L $L -$w $w
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region BOX block -6 6 -$L $L -$w $w
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region BOX block -6 6 -6 $L -$w $w
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region BOX block -6 6 -6 6 -$w $w
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region BOX block -6 6 -6 6 -2 $w
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region BOX block -6 6 -6 6 -2 2
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boundary f f p
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create_box 1 BOX
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Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 region BOX
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Created 2304 atoms
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mass 1 39.95
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pair_style lj/cut 13.5
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pair_coeff 1 1 .238 3.405 13.5
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group internal region BOX
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2304 atoms in group internal
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fix AtC internal atc hardy
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ATC: constructing kernel field estimate
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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fix_modify AtC kernel quartic_cylinder 5.0
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fix_modify AtC mesh read gaussianIC2d_hex.mesh
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ATC: read 388 nodes
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ATC: read 173 HEX8 elements
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ATC: created nodeset 11 with 22 nodes
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ATC: created nodeset 12 with 22 nodes
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ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
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fix_modify AtC fields add mass_density
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fix_modify AtC output kernel2d_hexFE 1 full_text binary
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z
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thermo_style custom step cpu temp
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timestep 0.0
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thermo 1
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run 2
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Setting up run ...
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Memory usage per processor = 490.313 Mbytes
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Step CPU Temp
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0 0 0
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1 0.0049498081 0
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2 0.013142824 0
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Loop time of 0.0131559 on 4 procs for 2 steps with 2304 atoms
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Pair time (%) = 0.00890332 (67.6753)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000479043 (3.64126)
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Outpt time (%) = 0.00257176 (19.5483)
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Other time (%) = 0.00120181 (9.1351)
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Nlocal: 576 ave 576 max 576 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 2664 ave 2664 max 2664 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 91072 ave 92484 max 89660 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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FullNghs: 182144 ave 182144 max 182144 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 728576
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Ave neighs/atom = 316.222
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Neighbor list builds = 0
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Dangerous builds = 0
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