2768 lines
92 KiB
Plaintext
2768 lines
92 KiB
Plaintext
LAMMPS (7 Jul 2009)
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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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# create system
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variable a equal 4.08
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lattice fcc $a
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lattice fcc 4.08
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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 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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.1*$a
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variable Ra equal 0.1*4.08
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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 0.408
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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 = 8.835 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 0.832908 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0244911 (2.94043)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000221968 (0.0266497)
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Outpt time (%) = 0.00019598 (0.0235296)
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Other time (%) = 0.807999 (97.0094)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.2*$a
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variable Ra equal 0.2*4.08
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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 0.816
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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 = 9.21646 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 0.431967 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0242381 (5.6111)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.58171e-05 (0.0175516)
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Outpt time (%) = 0.00019002 (0.0439894)
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Other time (%) = 0.407463 (94.3274)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.3*$a
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variable Ra equal 0.3*4.08
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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 1.224
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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 = 9.21646 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 0.43121 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241311 (5.59613)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.67708e-05 (0.0178036)
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Outpt time (%) = 0.000174046 (0.0403621)
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Other time (%) = 0.406828 (94.3457)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.4*$a
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variable Ra equal 0.4*4.08
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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 1.632
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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 = 9.21646 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 0.431978 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241389 (5.588)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.51019e-05 (0.0173856)
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Outpt time (%) = 0.000186205 (0.0431052)
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Other time (%) = 0.407578 (94.3515)
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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*0.1
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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*4.08
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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 2.04
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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 = 9.21646 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 0.432807 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.024112 (5.57107)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.58171e-05 (0.0175175)
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Outpt time (%) = 0.00017786 (0.0410946)
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Other time (%) = 0.408441 (94.3703)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.6*$a
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variable Ra equal 0.6*4.08
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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 2.448
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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 = 9.21646 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 0.432545 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241449 (5.58205)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.60555e-05 (0.0175833)
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Outpt time (%) = 0.000194073 (0.0448676)
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Other time (%) = 0.40813 (94.3555)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.7*$a
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variable Ra equal 0.7*4.08
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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 2.856
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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 = 9.21646 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 0.433564 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241129 (5.56156)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.70092e-05 (0.0177619)
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Outpt time (%) = 0.000196934 (0.0454221)
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Other time (%) = 0.409177 (94.3753)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.8*$a
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variable Ra equal 0.8*4.08
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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 3.264
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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 = 9.21646 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 0.442136 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241678 (5.46614)
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Neigh time (%) = 0 (0)
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Comm time (%) = 7.72476e-05 (0.0174715)
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Outpt time (%) = 0.000174046 (0.0393647)
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Other time (%) = 0.417717 (94.477)
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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*0.1
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variable Ra equal $R*$a
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variable Ra equal 0.9*$a
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variable Ra equal 0.9*4.08
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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 3.672
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#fix_modify ATC transfer kernel cell ${Ra}
|
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# 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 = 9.21646 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 0.43886 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024117 (5.49537)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0175475)
|
|
Outpt time (%) = 0.000178099 (0.0405821)
|
|
Other time (%) = 0.414488 (94.4465)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1*$a
|
|
variable Ra equal 1*4.08
|
|
#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 4.08
|
|
#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 = 9.21646 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 0.439878 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024133 (5.48629)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0175069)
|
|
Outpt time (%) = 0.000174046 (0.0395668)
|
|
Other time (%) = 0.415494 (94.4566)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.1*$a
|
|
variable Ra equal 1.1*4.08
|
|
#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 4.488
|
|
#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 = 9.21646 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 0.444444 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024122 (5.42745)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000118971 (0.0267685)
|
|
Outpt time (%) = 0.0001719 (0.0386775)
|
|
Other time (%) = 0.420031 (94.5071)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.2*$a
|
|
variable Ra equal 1.2*4.08
|
|
#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 4.896
|
|
#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 = 9.21646 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 0.447241 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241439 (5.39842)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.82013e-05 (0.0174853)
|
|
Outpt time (%) = 0.000173092 (0.0387021)
|
|
Other time (%) = 0.422846 (94.5454)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.3*$a
|
|
variable Ra equal 1.3*4.08
|
|
#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 5.304
|
|
#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 = 9.21646 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 0.456658 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241241 (5.28276)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.67708e-05 (0.0168114)
|
|
Outpt time (%) = 0.000174046 (0.0381129)
|
|
Other time (%) = 0.432283 (94.6623)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.4*$a
|
|
variable Ra equal 1.4*4.08
|
|
#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 5.712
|
|
#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 = 9.21646 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 0.458989 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241349 (5.25827)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.62939e-05 (0.0166222)
|
|
Outpt time (%) = 0.000174999 (0.0381271)
|
|
Other time (%) = 0.434603 (94.687)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.5*$a
|
|
variable Ra equal 1.5*4.08
|
|
#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 6.12
|
|
#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 = 9.21646 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 0.465138 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0240898 (5.17907)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.60555e-05 (0.0163512)
|
|
Outpt time (%) = 0.000174046 (0.037418)
|
|
Other time (%) = 0.440798 (94.7672)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.6*$a
|
|
variable Ra equal 1.6*4.08
|
|
#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 6.528
|
|
#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 = 9.21646 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 0.480107 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0246329 (5.13072)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000151873 (0.0316331)
|
|
Outpt time (%) = 0.000179052 (0.0372943)
|
|
Other time (%) = 0.455143 (94.8004)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.7*$a
|
|
variable Ra equal 1.7*4.08
|
|
#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 6.936
|
|
#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 = 9.21646 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 0.473976 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.02408 (5.08044)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.60555e-05 (0.0160463)
|
|
Outpt time (%) = 0.000172138 (0.0363179)
|
|
Other time (%) = 0.449648 (94.8672)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.8*$a
|
|
variable Ra equal 1.8*4.08
|
|
#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 7.344
|
|
#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 = 9.21646 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 0.483746 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241649 (4.99537)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.72476e-05 (0.0159686)
|
|
Outpt time (%) = 0.000174046 (0.0359787)
|
|
Other time (%) = 0.45933 (94.9527)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 1.9*$a
|
|
variable Ra equal 1.9*4.08
|
|
#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 7.752
|
|
#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 = 9.21646 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 0.502217 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0240901 (4.79674)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.60555e-05 (0.015144)
|
|
Outpt time (%) = 0.000172138 (0.0342757)
|
|
Other time (%) = 0.477879 (95.1538)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2*$a
|
|
variable Ra equal 2*4.08
|
|
#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 8.16
|
|
#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 = 9.21646 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 0.501474 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024128 (4.81141)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0153566)
|
|
Outpt time (%) = 0.000174046 (0.0347068)
|
|
Other time (%) = 0.477095 (95.1385)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.1*$a
|
|
variable Ra equal 2.1*4.08
|
|
#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 8.568
|
|
#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 = 9.21646 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 0.510272 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024092 (4.7214)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0150918)
|
|
Outpt time (%) = 0.000173807 (0.0340617)
|
|
Other time (%) = 0.485929 (95.2295)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.2*$a
|
|
variable Ra equal 2.2*4.08
|
|
#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 8.976
|
|
#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 = 9.21646 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 0.528117 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024147 (4.57229)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.0143561)
|
|
Outpt time (%) = 0.000173807 (0.0329107)
|
|
Other time (%) = 0.50372 (95.3804)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.3*$a
|
|
variable Ra equal 2.3*4.08
|
|
#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 9.384
|
|
#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 = 9.21646 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 0.532035 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241368 (4.53669)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.62939e-05 (0.01434)
|
|
Outpt time (%) = 0.000174046 (0.0327132)
|
|
Other time (%) = 0.507648 (95.4163)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.4*$a
|
|
variable Ra equal 2.4*4.08
|
|
#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 9.792
|
|
#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 = 9.21646 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 0.542327 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024147 (4.45249)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.79629e-05 (0.0143756)
|
|
Outpt time (%) = 0.00018096 (0.0333673)
|
|
Other time (%) = 0.517921 (95.4998)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.5*$a
|
|
variable Ra equal 2.5*4.08
|
|
#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 10.2
|
|
#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 = 9.21646 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 0.558137 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0249631 (4.47258)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 8.2016e-05 (0.0146946)
|
|
Outpt time (%) = 0.000181198 (0.0324648)
|
|
Other time (%) = 0.532911 (95.4803)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.6*$a
|
|
variable Ra equal 2.6*4.08
|
|
#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 10.608
|
|
#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 = 9.21646 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 0.585632 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241802 (4.1289)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000124931 (0.0213327)
|
|
Outpt time (%) = 0.000187159 (0.0319584)
|
|
Other time (%) = 0.56114 (95.8178)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.7*$a
|
|
variable Ra equal 2.7*4.08
|
|
#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 11.016
|
|
#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 = 9.21646 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 0.594232 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024106 (4.05667)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0129594)
|
|
Outpt time (%) = 0.000180006 (0.0302922)
|
|
Other time (%) = 0.569869 (95.9001)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.8*$a
|
|
variable Ra equal 2.8*4.08
|
|
#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 11.424
|
|
#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 = 9.21646 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 0.616565 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0244782 (3.97009)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000196695 (0.0319018)
|
|
Outpt time (%) = 0.000178814 (0.0290016)
|
|
Other time (%) = 0.591711 (95.969)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 2.9*$a
|
|
variable Ra equal 2.9*4.08
|
|
#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 11.832
|
|
#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 = 9.21646 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 0.622642 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0240681 (3.86548)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0123681)
|
|
Outpt time (%) = 0.000173092 (0.0277996)
|
|
Other time (%) = 0.598324 (96.0944)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3*$a
|
|
variable Ra equal 3*4.08
|
|
#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 12.24
|
|
#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 = 9.21646 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 0.64102 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024179 (3.77195)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.82013e-05 (0.0121995)
|
|
Outpt time (%) = 0.000179052 (0.0279324)
|
|
Other time (%) = 0.616584 (96.1879)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.1*$a
|
|
variable Ra equal 3.1*4.08
|
|
#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 12.648
|
|
#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 = 9.21646 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 0.684526 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.025007 (3.65319)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.89437e-05 (0.0144543)
|
|
Outpt time (%) = 0.000174999 (0.025565)
|
|
Other time (%) = 0.659245 (96.3068)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.2*$a
|
|
variable Ra equal 3.2*4.08
|
|
#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 13.056
|
|
#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 = 9.21646 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 0.693063 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0242641 (3.50099)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.0111114)
|
|
Outpt time (%) = 0.000176191 (0.0254221)
|
|
Other time (%) = 0.668546 (96.4625)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.3*$a
|
|
variable Ra equal 3.3*4.08
|
|
#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 13.464
|
|
#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 = 9.21646 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 0.731111 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241039 (3.29688)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.72476e-05 (0.0105658)
|
|
Outpt time (%) = 0.000183105 (0.0250448)
|
|
Other time (%) = 0.706747 (96.6675)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.4*$a
|
|
variable Ra equal 3.4*4.08
|
|
#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 13.872
|
|
#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 = 9.21646 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 0.753866 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024163 (3.20521)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.60555e-05 (0.0100887)
|
|
Outpt time (%) = 0.00019002 (0.025206)
|
|
Other time (%) = 0.729437 (96.7595)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.5*$a
|
|
variable Ra equal 3.5*4.08
|
|
#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 14.28
|
|
#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 = 9.21646 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 0.769074 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0243189 (3.16211)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000105858 (0.0137643)
|
|
Outpt time (%) = 0.000174046 (0.0226305)
|
|
Other time (%) = 0.744475 (96.8015)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.6*$a
|
|
variable Ra equal 3.6*4.08
|
|
#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 14.688
|
|
#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 = 9.21646 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 0.802796 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241311 (3.00588)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.00959262)
|
|
Outpt time (%) = 0.000174999 (0.0217987)
|
|
Other time (%) = 0.778413 (96.9627)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.7*$a
|
|
variable Ra equal 3.7*4.08
|
|
#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 15.096
|
|
#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 = 9.21646 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 0.833597 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024153 (2.89744)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.72476e-05 (0.00926678)
|
|
Outpt time (%) = 0.000183105 (0.0219657)
|
|
Other time (%) = 0.809184 (97.0713)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.8*$a
|
|
variable Ra equal 3.8*4.08
|
|
#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 15.504
|
|
#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 = 9.21646 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 0.870786 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024138 (2.77198)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000123978 (0.0142374)
|
|
Outpt time (%) = 0.000175953 (0.0202062)
|
|
Other time (%) = 0.846348 (97.1936)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 3.9*$a
|
|
variable Ra equal 3.9*4.08
|
|
#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 15.912
|
|
#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 = 9.21646 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 0.887268 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024153 (2.72218)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.00867936)
|
|
Outpt time (%) = 0.000179052 (0.0201802)
|
|
Other time (%) = 0.862859 (97.249)
|
|
|
|
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 40*$d
|
|
variable R equal 40*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4*$a
|
|
variable Ra equal 4*4.08
|
|
#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 16.32
|
|
#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 = 9.21646 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 0.919449 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0242 (2.63201)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 8.89301e-05 (0.00967211)
|
|
Outpt time (%) = 0.000185013 (0.0201221)
|
|
Other time (%) = 0.894975 (97.3382)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.1*$a
|
|
variable Ra equal 4.1*4.08
|
|
#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 16.728
|
|
#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 = 9.21646 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 0.937233 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0243261 (2.59552)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000149012 (0.0158991)
|
|
Outpt time (%) = 0.000172853 (0.018443)
|
|
Other time (%) = 0.912585 (97.3701)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.2*$a
|
|
variable Ra equal 4.2*4.08
|
|
#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 17.136
|
|
#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 = 9.21646 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 1.00801 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0242832 (2.40902)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 8.39233e-05 (0.00832564)
|
|
Outpt time (%) = 0.000175953 (0.0174555)
|
|
Other time (%) = 0.983468 (97.5652)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.3*$a
|
|
variable Ra equal 4.3*4.08
|
|
#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 17.544
|
|
#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 = 9.21646 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 1.0334 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0240979 (2.33191)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000123024 (0.0119048)
|
|
Outpt time (%) = 0.00018692 (0.0180879)
|
|
Other time (%) = 1.00899 (97.6381)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.4*$a
|
|
variable Ra equal 4.4*4.08
|
|
#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 17.952
|
|
#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 = 9.21646 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 1.08756 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241342 (2.21912)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.00697133)
|
|
Outpt time (%) = 0.000174999 (0.0160911)
|
|
Other time (%) = 1.06317 (97.7578)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.5*$a
|
|
variable Ra equal 4.5*4.08
|
|
#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 18.36
|
|
#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 = 9.21646 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 1.08371 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024092 (2.22309)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.60555e-05 (0.00701805)
|
|
Outpt time (%) = 0.000176907 (0.0163241)
|
|
Other time (%) = 1.05937 (97.7536)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.6*$a
|
|
variable Ra equal 4.6*4.08
|
|
#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 18.768
|
|
#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 = 9.21646 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 1.15684 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0246029 (2.12673)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000227213 (0.0196408)
|
|
Outpt time (%) = 0.000174046 (0.0150449)
|
|
Other time (%) = 1.13184 (97.8386)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.7*$a
|
|
variable Ra equal 4.7*4.08
|
|
#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 19.176
|
|
#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 = 9.21646 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 1.21478 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024112 (1.98489)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.39369e-05 (0.00773285)
|
|
Outpt time (%) = 0.000183105 (0.0150732)
|
|
Other time (%) = 1.19039 (97.9923)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.8*$a
|
|
variable Ra equal 4.8*4.08
|
|
#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 19.584
|
|
#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 = 9.21646 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 1.28075 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241611 (1.88648)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.00591973)
|
|
Outpt time (%) = 0.00018692 (0.0145946)
|
|
Other time (%) = 1.25633 (98.093)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 4.9*$a
|
|
variable Ra equal 4.9*4.08
|
|
#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 19.992
|
|
#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 = 9.21646 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 1.3079 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241141 (1.84373)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.67708e-05 (0.00586979)
|
|
Outpt time (%) = 0.000182152 (0.0139271)
|
|
Other time (%) = 1.28352 (98.1365)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5*$a
|
|
variable Ra equal 5*4.08
|
|
#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 20.4
|
|
#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 = 9.21646 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 1.36225 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024147 (1.77258)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.70092e-05 (0.00565308)
|
|
Outpt time (%) = 0.000174046 (0.0127763)
|
|
Other time (%) = 1.33785 (98.209)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.1*$a
|
|
variable Ra equal 5.1*4.08
|
|
#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 20.808
|
|
#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 = 9.21646 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 1.36975 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024096 (1.75916)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.79629e-05 (0.00569178)
|
|
Outpt time (%) = 0.000179052 (0.0130719)
|
|
Other time (%) = 1.34539 (98.2221)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.2*$a
|
|
variable Ra equal 5.2*4.08
|
|
#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 21.216
|
|
#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 = 9.21646 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 1.46155 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024183 (1.65462)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.00518746)
|
|
Outpt time (%) = 0.000181198 (0.0123977)
|
|
Other time (%) = 1.43711 (98.3278)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.3*$a
|
|
variable Ra equal 5.3*4.08
|
|
#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 21.624
|
|
#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 = 9.21646 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 1.51199 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241201 (1.59526)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.67708e-05 (0.00507747)
|
|
Outpt time (%) = 0.000174046 (0.011511)
|
|
Other time (%) = 1.48762 (98.3882)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.4*$a
|
|
variable Ra equal 5.4*4.08
|
|
#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 22.032
|
|
#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 = 9.21646 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 1.59185 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241809 (1.51905)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.91821e-05 (0.00623063)
|
|
Outpt time (%) = 0.000185013 (0.0116225)
|
|
Other time (%) = 1.56738 (98.4631)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.5*$a
|
|
variable Ra equal 5.5*4.08
|
|
#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 22.44
|
|
#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 = 9.21646 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 1.56392 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0249412 (1.59478)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 8.01086e-05 (0.00512228)
|
|
Outpt time (%) = 0.00020504 (0.0131106)
|
|
Other time (%) = 1.5387 (98.387)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.6*$a
|
|
variable Ra equal 5.6*4.08
|
|
#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 22.848
|
|
#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 = 9.21646 Mbytes
|
|
Step KinEng PotEng Pxx Pyy Pzz Pxy
|
|
55 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
ATC:: computing potential stress: .done
|
|
56 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
|
|
Loop time of 1.60937 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241718 (1.50194)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000118256 (0.00734794)
|
|
Outpt time (%) = 0.000205994 (0.0127996)
|
|
Other time (%) = 1.58487 (98.4779)
|
|
|
|
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 57*$d
|
|
variable R equal 57*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.7*$a
|
|
variable Ra equal 5.7*4.08
|
|
#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 23.256
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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 = 9.21646 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz Pxy
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56 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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57 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12
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Loop time of 1.73621 on 1 procs for 1 steps with 6912 atoms
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Pair time (%) = 0.0241349 (1.39009)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000126123 (0.0072643)
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Outpt time (%) = 0.000174999 (0.0100794)
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Other time (%) = 1.71177 (98.5926)
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|
|
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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 58*$d
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variable R equal 58*0.1
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variable Ra equal $R*$a
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variable Ra equal 5.8*$a
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variable Ra equal 5.8*4.08
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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}
|
|
fix_modify ATC transfer kernel quartic_sphere 23.664
|
|
#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 = 9.21646 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 1.84337 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241101 (1.30793)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.00411296)
|
|
Outpt time (%) = 0.000191927 (0.0104117)
|
|
Other time (%) = 1.81899 (98.6775)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 5.9*$a
|
|
variable Ra equal 5.9*4.08
|
|
#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 24.072
|
|
#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 = 9.21646 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 1.81263 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.0241659 (1.33319)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.72476e-05 (0.00426163)
|
|
Outpt time (%) = 0.000187159 (0.0103252)
|
|
Other time (%) = 1.7882 (98.6522)
|
|
|
|
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*0.1
|
|
variable Ra equal $R*$a
|
|
variable Ra equal 6*$a
|
|
variable Ra equal 6*4.08
|
|
#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 24.48
|
|
#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 = 9.21646 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 1.84489 on 1 procs for 1 steps with 6912 atoms
|
|
|
|
Pair time (%) = 0.024116 (1.30718)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 7.58171e-05 (0.00410958)
|
|
Outpt time (%) = 0.000188828 (0.0102352)
|
|
Other time (%) = 1.82051 (98.6785)
|
|
|
|
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
|
|
|