2769 lines
96 KiB
Plaintext
2769 lines
96 KiB
Plaintext
LAMMPS (12 Jan 2013)
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log eam_kernel_convergence.log
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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atom_modify sort 0 1
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# create system
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variable a equal 4.08
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lattice fcc $a
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lattice fcc 4.0800000000000000711
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Lattice spacing in x,y,z = 4.08 4.08 4.08
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region SYSTEM block -6 6 -6 6 -6 6
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create_box 1 SYSTEM
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Created orthogonal box = (-24.48 -24.48 -24.48) to (24.48 24.48 24.48)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region SYSTEM
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Created 6912 atoms
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mass 1 196.97
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group internal region SYSTEM
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6912 atoms in group internal
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# n-th shell at sqrt(n/2) * a for FCC
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# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5
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# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
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#pair_style lj/cut/smooth 5.456108274435118
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#pair_coeff * * 0.7242785984051078 2.598146797350056
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pair_style eam
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pair_coeff * * ../../../../potentials/Au_u3.eam
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# specify neighbor/re-neighboring parameters
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neighbor 0.3 bin
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neigh_modify delay 1000000
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thermo 10
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thermo_style custom step ke pe pxx pyy pzz pxy
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timestep 0.0
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reset_timestep 0
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velocity all set 0.0 0.0 0.0 sum no units box
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fix ATC internal atc hardy
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Constructing ATC transfer (hardy)
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atomPE compute created with ID: 3
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fix_modify ATC fem create mesh 1 1 1 SYSTEM p p p
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ATC:: created FEM Mesh with 8 Global Nodes, 1 Unique Nodes, and 1 Elements
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#fix_modify ATC fem create mesh 2 2 2 SYSTEM p p p
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#fix_modify ATC fem create mesh 4 4 4 SYSTEM p p p
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fix_modify ATC transfer fields none
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fix_modify ATC transfer fields add density stress number_density
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fix_modify ATC transfer set reference_potential_energy
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fix_modify ATC transfer output eam_kernel_convergenceFE 1 text tensor_components
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ATC:: Warning : text output can create _LARGE_ files
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fix_modify ATC transfer atomic_output eam_kernel_convergenceMD 1 tensor_components
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fix_modify ATC transfer on_the_fly kernel on
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fix_modify ATC transfer on_the_fly bond on
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# relative to a
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variable d equal 0.1
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variable n equal 60
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variable i loop $n
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variable i loop 60
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label loop_i
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variable R equal $i*$d
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variable R equal 1*$d
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variable R equal 1*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.10000000000000000555*$a
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variable Ra equal 0.10000000000000000555*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 0.40800000000000002931
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.45303 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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0 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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ATC:: computing potential stress: .done
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1 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.792487 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.026895 (3.39375)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000197887 (0.0249704)
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Outpt time (%) = 0.00019002 (0.0239776)
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Other time (%) = 0.765204 (96.5573)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 2*$d
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variable R equal 2*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.2000000000000000111*$a
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variable Ra equal 0.2000000000000000111*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 0.81600000000000005862
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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1 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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2 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.415175 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.026638 (6.4161)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000150919 (0.0363507)
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Outpt time (%) = 0.00018096 (0.0435864)
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Other time (%) = 0.388205 (93.504)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 3*$d
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variable R equal 3*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.30000000000000004441*$a
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variable Ra equal 0.30000000000000004441*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 1.224000000000000199
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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2 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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3 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.415644 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0266631 (6.41488)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000150681 (0.0362523)
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Outpt time (%) = 0.00018096 (0.0435372)
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Other time (%) = 0.388649 (93.5053)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 4*$d
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variable R equal 4*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.4000000000000000222*$a
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variable Ra equal 0.4000000000000000222*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 1.6320000000000001172
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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3 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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4 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.414101 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.026639 (6.43297)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000152826 (0.0369056)
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Outpt time (%) = 0.000185966 (0.0449085)
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Other time (%) = 0.387123 (93.4852)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 5*$d
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variable R equal 5*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.5*$a
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variable Ra equal 0.5*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 2.0400000000000000355
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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4 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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5 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.412699 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.026638 (6.45459)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000151634 (0.0367421)
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Outpt time (%) = 0.00018096 (0.0438479)
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Other time (%) = 0.385728 (93.4648)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 6*$d
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variable R equal 6*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.60000000000000008882*$a
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variable Ra equal 0.60000000000000008882*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 2.4480000000000003979
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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5 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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6 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.414185 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0266511 (6.4346)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000152111 (0.0367254)
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Outpt time (%) = 0.000188112 (0.0454174)
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Other time (%) = 0.387194 (93.4833)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 7*$d
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variable R equal 7*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.70000000000000006661*$a
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variable Ra equal 0.70000000000000006661*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 2.8560000000000003162
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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6 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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7 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.415117 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0266759 (6.42613)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000150919 (0.0363558)
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Outpt time (%) = 0.00018096 (0.0435925)
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Other time (%) = 0.388109 (93.4939)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 8*$d
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variable R equal 8*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.80000000000000004441*$a
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variable Ra equal 0.80000000000000004441*4.0800000000000000711
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#fix_modify ATC transfer kernel step ${Ra}
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#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
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fix_modify ATC transfer kernel quartic_sphere ${Ra}
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fix_modify ATC transfer kernel quartic_sphere 3.2640000000000002345
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#fix_modify ATC transfer kernel cell ${Ra}
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# initial (1)
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run 1
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Setting up run ...
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 5.55
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Memory usage per processor = 9.91079 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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7 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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ATC:: computing potential stress: .done
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8 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 0.421207 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.026685 (6.33537)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000153065 (0.0363396)
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Outpt time (%) = 0.000180006 (0.0427358)
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Other time (%) = 0.394189 (93.5856)
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Nlocal: 6912 ave 6912 max 6912 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5283 ave 5283 max 5283 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186624 ave 186624 max 186624 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 373248 ave 373248 max 373248 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 373248
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Ave neighs/atom = 54
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Neighbor list builds = 0
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Dangerous builds = 0
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# increment (2)
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next i
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jump in.eam_kernel_convergence loop_i
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variable R equal $i*$d
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variable R equal 9*$d
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variable R equal 9*0.10000000000000000555
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variable Ra equal $R*$a
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variable Ra equal 0.9000000000000000222*$a
|
|
variable Ra equal 0.9000000000000000222*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 3.6720000000000001528
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
8 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
9 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.419127 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266428 (6.35674)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0362924)
|
|
Outpt time (%) = 0.00018096 (0.0431754)
|
|
Other time (%) = 0.392151 (93.5638)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 10*$d
|
|
variable R equal 10*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1*$a
|
|
variable Ra equal 1*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 4.0800000000000000711
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
9 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
10 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.420732 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266609 (6.33679)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0361539)
|
|
Outpt time (%) = 0.000181198 (0.0430673)
|
|
Other time (%) = 0.393738 (93.584)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 11*$d
|
|
variable R equal 11*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.1000000000000000888*$a
|
|
variable Ra equal 1.1000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 4.4880000000000004334
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
10 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
11 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.424354 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026649 (6.2799)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000164747 (0.0388231)
|
|
Outpt time (%) = 0.000180006 (0.0424188)
|
|
Other time (%) = 0.39736 (93.6389)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 12*$d
|
|
variable R equal 12*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.2000000000000001776*$a
|
|
variable Ra equal 1.2000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 4.8960000000000007958
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
11 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
12 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.427058 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026686 (6.24879)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0356184)
|
|
Outpt time (%) = 0.000179052 (0.0419269)
|
|
Other time (%) = 0.400041 (93.6737)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 13*$d
|
|
variable R equal 13*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.3000000000000000444*$a
|
|
variable Ra equal 1.3000000000000000444*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 5.30400000000000027
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
12 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
13 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.435981 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026649 (6.11242)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0348347)
|
|
Outpt time (%) = 0.000179052 (0.0410688)
|
|
Other time (%) = 0.409001 (93.8117)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 14*$d
|
|
variable R equal 14*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.4000000000000001332*$a
|
|
variable Ra equal 1.4000000000000001332*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 5.7120000000000006324
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
13 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
14 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.4356 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026623 (6.1118)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000167131 (0.0383681)
|
|
Outpt time (%) = 0.000179052 (0.0411048)
|
|
Other time (%) = 0.408631 (93.8087)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 15*$d
|
|
variable R equal 15*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.5*$a
|
|
variable Ra equal 1.5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 6.1200000000000001066
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
14 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
15 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.437444 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266461 (6.09133)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000158072 (0.0361353)
|
|
Outpt time (%) = 0.000178814 (0.040877)
|
|
Other time (%) = 0.410461 (93.8317)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 16*$d
|
|
variable R equal 16*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.6000000000000000888*$a
|
|
variable Ra equal 1.6000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 6.528000000000000469
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
15 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
16 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.447661 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0267229 (5.96945)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0339791)
|
|
Outpt time (%) = 0.000180006 (0.0402103)
|
|
Other time (%) = 0.420606 (93.9564)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 17*$d
|
|
variable R equal 17*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.7000000000000001776*$a
|
|
variable Ra equal 1.7000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 6.9360000000000008313
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
16 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
17 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.447114 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026649 (5.96022)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0340206)
|
|
Outpt time (%) = 0.000179052 (0.0400462)
|
|
Other time (%) = 0.420134 (93.9657)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 18*$d
|
|
variable R equal 18*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.8000000000000000444*$a
|
|
variable Ra equal 1.8000000000000000444*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 7.3440000000000003055
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
17 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
18 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.452778 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266571 (5.88745)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000150919 (0.0333318)
|
|
Outpt time (%) = 0.000179052 (0.0395453)
|
|
Other time (%) = 0.425791 (94.0397)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 19*$d
|
|
variable R equal 19*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.9000000000000001332*$a
|
|
variable Ra equal 1.9000000000000001332*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 7.7520000000000006679
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
18 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
19 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.469546 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266399 (5.67355)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0323446)
|
|
Outpt time (%) = 0.000180006 (0.0383362)
|
|
Other time (%) = 0.442574 (94.2558)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 20*$d
|
|
variable R equal 20*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2*$a
|
|
variable Ra equal 2*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 8.1600000000000001421
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
19 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
20 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.469246 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026655 (5.68038)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.032416)
|
|
Outpt time (%) = 0.000179052 (0.0381574)
|
|
Other time (%) = 0.44226 (94.249)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 21*$d
|
|
variable R equal 21*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.1000000000000000888*$a
|
|
variable Ra equal 2.1000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 8.5680000000000013927
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
20 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
21 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.473302 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026655 (5.6317)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151157 (0.0319368)
|
|
Outpt time (%) = 0.000180006 (0.0380319)
|
|
Other time (%) = 0.446316 (94.2983)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 22*$d
|
|
variable R equal 22*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.2000000000000001776*$a
|
|
variable Ra equal 2.2000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 8.9760000000000008669
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
21 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
22 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.484476 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266452 (5.4998)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.031397)
|
|
Outpt time (%) = 0.000180006 (0.0371548)
|
|
Other time (%) = 0.457499 (94.4317)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 23*$d
|
|
variable R equal 23*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.3000000000000002665*$a
|
|
variable Ra equal 2.3000000000000002665*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 9.3840000000000021174
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
22 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
23 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.491662 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266612 (5.42266)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000150919 (0.0306957)
|
|
Outpt time (%) = 0.00018692 (0.038018)
|
|
Other time (%) = 0.464663 (94.5086)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 24*$d
|
|
variable R equal 24*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.4000000000000003553*$a
|
|
variable Ra equal 2.4000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 9.7920000000000015916
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
23 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
24 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.502151 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026655 (5.30816)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000150919 (0.0300545)
|
|
Outpt time (%) = 0.000180006 (0.035847)
|
|
Other time (%) = 0.475165 (94.6259)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 25*$d
|
|
variable R equal 25*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.5*$a
|
|
variable Ra equal 2.5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 10.199999999999999289
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
24 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
25 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.512156 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026499 (5.17402)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0297001)
|
|
Outpt time (%) = 0.00017786 (0.0347278)
|
|
Other time (%) = 0.485327 (94.7616)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 26*$d
|
|
variable R equal 26*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.6000000000000000888*$a
|
|
variable Ra equal 2.6000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 10.60800000000000054
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
25 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
26 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.533657 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266299 (4.99008)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000158072 (0.0296204)
|
|
Outpt time (%) = 0.000178814 (0.0335073)
|
|
Other time (%) = 0.50669 (94.9468)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 27*$d
|
|
variable R equal 27*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.7000000000000001776*$a
|
|
variable Ra equal 2.7000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 11.016000000000001791
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
26 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
27 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.531399 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266781 (5.02035)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0285798)
|
|
Outpt time (%) = 0.000178099 (0.0335151)
|
|
Other time (%) = 0.504391 (94.9176)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 28*$d
|
|
variable R equal 28*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.8000000000000002665*$a
|
|
variable Ra equal 2.8000000000000002665*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 11.424000000000001265
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
27 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
28 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.551485 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026638 (4.83024)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0275821)
|
|
Outpt time (%) = 0.00018096 (0.0328132)
|
|
Other time (%) = 0.524514 (95.1094)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 29*$d
|
|
variable R equal 29*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.9000000000000003553*$a
|
|
variable Ra equal 2.9000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 11.832000000000002515
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
28 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
29 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.558076 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266459 (4.7746)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152826 (0.0273845)
|
|
Outpt time (%) = 0.000179052 (0.0320839)
|
|
Other time (%) = 0.531098 (95.1659)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 30*$d
|
|
variable R equal 30*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3*$a
|
|
variable Ra equal 3*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 12.240000000000000213
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
29 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
30 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.576373 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026655 (4.6246)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000153065 (0.0265565)
|
|
Outpt time (%) = 0.000180006 (0.0312308)
|
|
Other time (%) = 0.549385 (95.3176)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 31*$d
|
|
variable R equal 31*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.1000000000000000888*$a
|
|
variable Ra equal 3.1000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 12.648000000000001464
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
30 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
31 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.608049 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026648 (4.38255)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000158072 (0.0259965)
|
|
Outpt time (%) = 0.00018692 (0.030741)
|
|
Other time (%) = 0.581056 (95.5607)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 32*$d
|
|
variable R equal 32*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.2000000000000001776*$a
|
|
variable Ra equal 3.2000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 13.056000000000000938
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
31 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
32 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.618226 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266511 (4.31091)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000153065 (0.0247587)
|
|
Outpt time (%) = 0.00017786 (0.0287695)
|
|
Other time (%) = 0.591244 (95.6356)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 33*$d
|
|
variable R equal 33*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.3000000000000002665*$a
|
|
variable Ra equal 3.3000000000000002665*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 13.464000000000002188
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
32 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
33 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.632357 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266988 (4.22211)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000153065 (0.0242054)
|
|
Outpt time (%) = 0.00018096 (0.0286167)
|
|
Other time (%) = 0.605324 (95.7251)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 34*$d
|
|
variable R equal 34*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.4000000000000003553*$a
|
|
variable Ra equal 3.4000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 13.872000000000001663
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
33 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
34 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.657665 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266671 (4.05482)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000153065 (0.023274)
|
|
Outpt time (%) = 0.00018692 (0.0284218)
|
|
Other time (%) = 0.630658 (95.8935)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 35*$d
|
|
variable R equal 35*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.5*$a
|
|
variable Ra equal 3.5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 14.280000000000001137
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
34 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
35 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.658028 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266662 (4.05244)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0231162)
|
|
Outpt time (%) = 0.000179052 (0.0272105)
|
|
Other time (%) = 0.631031 (95.8972)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 36*$d
|
|
variable R equal 36*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.6000000000000000888*$a
|
|
variable Ra equal 3.6000000000000000888*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 14.688000000000000611
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
35 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
36 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.687164 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026665 (3.88044)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000158072 (0.0230035)
|
|
Outpt time (%) = 0.000185013 (0.0269241)
|
|
Other time (%) = 0.660156 (96.0696)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 37*$d
|
|
variable R equal 37*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.7000000000000001776*$a
|
|
variable Ra equal 3.7000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 15.096000000000001862
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
36 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
37 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.719914 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026644 (3.701)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0210959)
|
|
Outpt time (%) = 0.00018096 (0.0251363)
|
|
Other time (%) = 0.692937 (96.2528)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 38*$d
|
|
variable R equal 38*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.8000000000000002665*$a
|
|
variable Ra equal 3.8000000000000002665*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 15.504000000000001336
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
37 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
38 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.736854 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266581 (3.61782)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0206433)
|
|
Outpt time (%) = 0.000179052 (0.0242996)
|
|
Other time (%) = 0.709865 (96.3372)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 39*$d
|
|
variable R equal 39*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.9000000000000003553*$a
|
|
variable Ra equal 3.9000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 15.912000000000002586
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
38 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
39 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.745193 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026649 (3.57612)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0204123)
|
|
Outpt time (%) = 0.000178099 (0.0238997)
|
|
Other time (%) = 0.718214 (96.3796)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 40*$d
|
|
variable R equal 40*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4*$a
|
|
variable Ra equal 4*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 16.320000000000000284
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
39 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
40 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.775498 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026664 (3.43831)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0196146)
|
|
Outpt time (%) = 0.000178099 (0.0229657)
|
|
Other time (%) = 0.748504 (96.5191)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 41*$d
|
|
variable R equal 41*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.1000000000000005329*$a
|
|
variable Ra equal 4.1000000000000005329*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 16.728000000000001535
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
40 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
41 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.808638 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266709 (3.29825)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0188108)
|
|
Outpt time (%) = 0.000185966 (0.0229975)
|
|
Other time (%) = 0.781629 (96.6599)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 42*$d
|
|
variable R equal 42*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.2000000000000001776*$a
|
|
variable Ra equal 4.2000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 17.136000000000002785
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
41 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
42 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.83779 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0264981 (3.16285)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151157 (0.0180424)
|
|
Outpt time (%) = 0.000180006 (0.0214858)
|
|
Other time (%) = 0.810961 (96.7976)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 43*$d
|
|
variable R equal 43*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.2999999999999998224*$a
|
|
variable Ra equal 4.2999999999999998224*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 17.544000000000000483
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
42 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
43 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.852486 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266502 (3.12617)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152826 (0.0179271)
|
|
Outpt time (%) = 0.000180006 (0.0211154)
|
|
Other time (%) = 0.825503 (96.8348)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 44*$d
|
|
variable R equal 44*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.4000000000000003553*$a
|
|
variable Ra equal 4.4000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 17.952000000000001734
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
43 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
44 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.897979 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026685 (2.97167)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000153065 (0.0170455)
|
|
Outpt time (%) = 0.000185966 (0.0207094)
|
|
Other time (%) = 0.870955 (96.9906)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 45*$d
|
|
variable R equal 45*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.5*$a
|
|
variable Ra equal 4.5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 18.359999999999999432
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
44 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
45 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.920067 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266621 (2.89784)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0165326)
|
|
Outpt time (%) = 0.00018096 (0.0196681)
|
|
Other time (%) = 0.893072 (97.066)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 46*$d
|
|
variable R equal 46*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.6000000000000005329*$a
|
|
variable Ra equal 4.6000000000000005329*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 18.768000000000004235
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
45 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
46 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.948939 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266368 (2.80701)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000156164 (0.0164567)
|
|
Outpt time (%) = 0.000185966 (0.0195973)
|
|
Other time (%) = 0.92196 (97.1569)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 47*$d
|
|
variable R equal 47*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.7000000000000001776*$a
|
|
variable Ra equal 4.7000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 19.176000000000001933
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
46 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
47 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 0.999157 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266631 (2.66856)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000150681 (0.0150808)
|
|
Outpt time (%) = 0.000181913 (0.0182067)
|
|
Other time (%) = 0.972161 (97.2982)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 48*$d
|
|
variable R equal 48*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.8000000000000007105*$a
|
|
variable Ra equal 4.8000000000000007105*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 19.584000000000003183
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
47 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
48 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.04 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.02665 (2.5625)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0146261)
|
|
Outpt time (%) = 0.000180006 (0.0173083)
|
|
Other time (%) = 1.01302 (97.4056)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 49*$d
|
|
variable R equal 49*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.9000000000000003553*$a
|
|
variable Ra equal 4.9000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 19.992000000000000881
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
48 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
49 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.07027 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266371 (2.48882)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000158072 (0.0147693)
|
|
Outpt time (%) = 0.000179052 (0.0167296)
|
|
Other time (%) = 1.0433 (97.4797)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 50*$d
|
|
variable R equal 50*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5*$a
|
|
variable Ra equal 5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 20.399999999999998579
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
49 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
50 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.11255 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.02666 (2.39629)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0136723)
|
|
Outpt time (%) = 0.000186205 (0.0167368)
|
|
Other time (%) = 1.08555 (97.5733)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 51*$d
|
|
variable R equal 51*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.1000000000000005329*$a
|
|
variable Ra equal 5.1000000000000005329*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 20.808000000000003382
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
50 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
51 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.14368 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266519 (2.33037)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0133002)
|
|
Outpt time (%) = 0.000178099 (0.0155725)
|
|
Other time (%) = 1.11669 (97.6408)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 52*$d
|
|
variable R equal 52*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.2000000000000001776*$a
|
|
variable Ra equal 5.2000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 21.21600000000000108
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
51 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
52 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.17359 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266399 (2.26996)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0129612)
|
|
Outpt time (%) = 0.00018096 (0.0154194)
|
|
Other time (%) = 1.14661 (97.7017)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 53*$d
|
|
variable R equal 53*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.3000000000000007105*$a
|
|
variable Ra equal 5.3000000000000007105*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 21.624000000000002331
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
52 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
53 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.22523 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026648 (2.17494)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000160933 (0.0131349)
|
|
Outpt time (%) = 0.000180006 (0.0146916)
|
|
Other time (%) = 1.19824 (97.7972)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 54*$d
|
|
variable R equal 54*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.4000000000000003553*$a
|
|
variable Ra equal 5.4000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 22.032000000000003581
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
53 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
54 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.27852 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266609 (2.08529)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0118974)
|
|
Outpt time (%) = 0.00018096 (0.0141538)
|
|
Other time (%) = 1.25153 (97.8887)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 55*$d
|
|
variable R equal 55*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.5*$a
|
|
variable Ra equal 5.5*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 22.440000000000001279
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
54 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
55 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.30572 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026638 (2.0401)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152111 (0.0116496)
|
|
Outpt time (%) = 0.000178814 (0.0136946)
|
|
Other time (%) = 1.27875 (97.9346)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 56*$d
|
|
variable R equal 56*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.6000000000000005329*$a
|
|
variable Ra equal 5.6000000000000005329*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 22.84800000000000253
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
55 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
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ATC:: computing potential stress: .done
|
|
56 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.33993 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266552 (1.9893)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000152826 (0.0114056)
|
|
Outpt time (%) = 0.000180006 (0.013434)
|
|
Other time (%) = 1.31294 (97.9859)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
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variable R equal $i*$d
|
|
variable R equal 57*$d
|
|
variable R equal 57*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.7000000000000001776*$a
|
|
variable Ra equal 5.7000000000000001776*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 23.256000000000000227
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
56 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
57 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.37967 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266459 (1.93133)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000150919 (0.0109388)
|
|
Outpt time (%) = 0.000180006 (0.0130471)
|
|
Other time (%) = 1.35269 (98.0447)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 58*$d
|
|
variable R equal 58*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.8000000000000007105*$a
|
|
variable Ra equal 5.8000000000000007105*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 23.664000000000005031
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
57 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
58 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.45956 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266299 (1.82452)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0104054)
|
|
Outpt time (%) = 0.000180006 (0.0123329)
|
|
Other time (%) = 1.4326 (98.1527)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 59*$d
|
|
variable R equal 59*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.9000000000000003553*$a
|
|
variable Ra equal 5.9000000000000003553*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 24.072000000000002728
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
58 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
59 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.49204 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0266409 (1.78553)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000156164 (0.0104665)
|
|
Outpt time (%) = 0.000180006 (0.0120644)
|
|
Other time (%) = 1.46507 (98.1919)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
variable R equal $i*$d
|
|
variable R equal 60*$d
|
|
variable R equal 60*0.10000000000000000555
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 6*$a
|
|
variable Ra equal 6*4.0800000000000000711
|
|
#fix_modify ATC transfer kernel step ${Ra}
|
|
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
|
fix_modify ATC transfer kernel quartic_sphere 24.480000000000000426
|
|
#fix_modify ATC transfer kernel cell ${Ra}
|
|
# initial (1)
|
|
run 1
|
|
Setting up run ...
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 5.55
|
|
Memory usage per processor = 9.91079 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
59 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
60 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.53112 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.026649 (1.74049)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151157 (0.00987232)
|
|
Outpt time (%) = 0.000180006 (0.0117565)
|
|
Other time (%) = 1.50414 (98.2379)
|
|
|
|
Nlocal: 6912 ave 6912 max 6912 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5283 ave 5283 max 5283 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 186624 ave 186624 max 186624 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 373248 ave 373248 max 373248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 373248
|
|
Ave neighs/atom = 54
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
# increment (2)
|
|
next i
|
|
jump in.eam_kernel_convergence loop_i
|
|
|