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