LAMMPS (7 Jul 2009) log eam_kernel_convergence.log units metal dimension 3 boundary p p p atom_style atomic # create system variable a equal 4.08 lattice fcc $a lattice fcc 4.08 Lattice spacing in x,y,z = 4.08 4.08 4.08 region SYSTEM block -6 6 -6 6 -6 6 create_box 1 SYSTEM Created orthogonal box = (-24.48 -24.48 -24.48) to (24.48 24.48 24.48) 1 by 1 by 1 processor grid create_atoms 1 region SYSTEM Created 6912 atoms mass 1 196.97 group internal region SYSTEM 6912 atoms in group internal # n-th shell at sqrt(n/2) * a for FCC # distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5 # counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78 #pair_style lj/cut/smooth 5.456108274435118 #pair_coeff * * 0.7242785984051078 2.598146797350056 pair_style eam pair_coeff * * ../../../../potentials/Au_u3.eam # specify neighbor/re-neighboring parameters neighbor 0.3 bin neigh_modify delay 1000000 thermo 10 thermo_style custom step ke pe pxx pyy pzz pxy timestep 0.0 reset_timestep 0 velocity all set 0.0 0.0 0.0 sum no units box fix ATC internal atc hardy Constructing ATC transfer (hardy) atomPE compute created with ID: 3 fix_modify ATC fem create mesh 1 1 1 SYSTEM p p p ATC:: created FEM Mesh with 8 Global Nodes, 1 Unique Nodes, and 1 Elements #fix_modify ATC fem create mesh 2 2 2 SYSTEM p p p #fix_modify ATC fem create mesh 4 4 4 SYSTEM p p p fix_modify ATC transfer fields none fix_modify ATC transfer fields add density stress number_density fix_modify ATC transfer set reference_potential_energy fix_modify ATC transfer output eam_kernel_convergenceFE 1 text tensor_components ATC:: Warning : text output can create _LARGE_ files fix_modify ATC transfer atomic_output eam_kernel_convergenceMD 1 tensor_components fix_modify ATC transfer on_the_fly kernel on fix_modify ATC transfer on_the_fly bond on # relative to a variable d equal 0.1 variable n equal 60 variable i loop $n variable i loop 60 label loop_i variable R equal $i*$d variable R equal 1*$d variable R equal 1*0.1 variable Ra equal $R*$a variable Ra equal 0.1*$a variable Ra equal 0.1*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 0.408 #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 = 8.835 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 0 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done ATC:: computing potential stress: .done 1 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.832908 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0244911 (2.94043) Neigh time (%) = 0 (0) Comm time (%) = 0.000221968 (0.0266497) Outpt time (%) = 0.00019598 (0.0235296) Other time (%) = 0.807999 (97.0094) 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 2*$d variable R equal 2*0.1 variable Ra equal $R*$a variable Ra equal 0.2*$a variable Ra equal 0.2*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 0.816 #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 1 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 2 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.431967 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0242381 (5.6111) Neigh time (%) = 0 (0) Comm time (%) = 7.58171e-05 (0.0175516) Outpt time (%) = 0.00019002 (0.0439894) Other time (%) = 0.407463 (94.3274) 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 3*$d variable R equal 3*0.1 variable Ra equal $R*$a variable Ra equal 0.3*$a variable Ra equal 0.3*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 1.224 #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 2 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 3 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.43121 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241311 (5.59613) Neigh time (%) = 0 (0) Comm time (%) = 7.67708e-05 (0.0178036) Outpt time (%) = 0.000174046 (0.0403621) Other time (%) = 0.406828 (94.3457) 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 4*$d variable R equal 4*0.1 variable Ra equal $R*$a variable Ra equal 0.4*$a variable Ra equal 0.4*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 1.632 #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 3 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 4 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.431978 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241389 (5.588) Neigh time (%) = 0 (0) Comm time (%) = 7.51019e-05 (0.0173856) Outpt time (%) = 0.000186205 (0.0431052) Other time (%) = 0.407578 (94.3515) 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 5*$d variable R equal 5*0.1 variable Ra equal $R*$a variable Ra equal 0.5*$a variable Ra equal 0.5*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 2.04 #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 4 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 5 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.432807 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.024112 (5.57107) Neigh time (%) = 0 (0) Comm time (%) = 7.58171e-05 (0.0175175) Outpt time (%) = 0.00017786 (0.0410946) Other time (%) = 0.408441 (94.3703) 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 6*$d variable R equal 6*0.1 variable Ra equal $R*$a variable Ra equal 0.6*$a variable Ra equal 0.6*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 2.448 #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 5 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 6 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.432545 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241449 (5.58205) Neigh time (%) = 0 (0) Comm time (%) = 7.60555e-05 (0.0175833) Outpt time (%) = 0.000194073 (0.0448676) Other time (%) = 0.40813 (94.3555) 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 7*$d variable R equal 7*0.1 variable Ra equal $R*$a variable Ra equal 0.7*$a variable Ra equal 0.7*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 2.856 #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 6 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 7 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.433564 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241129 (5.56156) Neigh time (%) = 0 (0) Comm time (%) = 7.70092e-05 (0.0177619) Outpt time (%) = 0.000196934 (0.0454221) Other time (%) = 0.409177 (94.3753) 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 8*$d variable R equal 8*0.1 variable Ra equal $R*$a variable Ra equal 0.8*$a variable Ra equal 0.8*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 3.264 #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 7 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 8 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 0.442136 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241678 (5.46614) Neigh time (%) = 0 (0) Comm time (%) = 7.72476e-05 (0.0174715) Outpt time (%) = 0.000174046 (0.0393647) Other time (%) = 0.417717 (94.477) 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 9*$d variable R equal 9*0.1 variable Ra equal $R*$a variable Ra equal 0.9*$a variable Ra equal 0.9*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 3.672 #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 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 #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 56 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 ATC:: computing potential stress: .done 57 0 -27164.16 0.0224632 0.0224632 0.0224632 1.3034513e-12 Loop time of 1.73621 on 1 procs for 1 steps with 6912 atoms Pair time (%) = 0.0241349 (1.39009) Neigh time (%) = 0 (0) Comm time (%) = 0.000126123 (0.0072643) Outpt time (%) = 0.000174999 (0.0100794) Other time (%) = 1.71177 (98.5926) Nlocal: 6912 ave 6912 max 6912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283 ave 5283 max 5283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186624 ave 186624 max 186624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373248 ave 373248 max 373248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373248 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 # increment (2) next i jump in.eam_kernel_convergence loop_i variable R equal $i*$d variable R equal 58*$d variable R equal 58*0.1 variable Ra equal $R*$a variable Ra equal 5.8*$a variable Ra equal 5.8*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 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