LAMMPS (30 Aug 2013) log eam_kernel_convergence.log units metal dimension 3 boundary p p p atom_style atomic # create system variable a equal 4.08 lattice fcc $a lattice fcc 4.0800000000000000711 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 2 by 2 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 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 ATC: constructing kernel field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify ATC mesh create 1 1 1 SYSTEM p p p ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements fix_modify ATC fields none fix_modify ATC fields add mass_density stress number_density ##fix_modify ATC set reference_potential_energy fix_modify ATC output eam_kernel_convergenceFE 1 text tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: ##fix_modify ATC on_the_fly kernel on ## NOTE HACK REJ 8Jan13 temporary ##fix_modify ATC 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 0.40800000000000002931 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 0 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0388415 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00668323 (17.2064) Neigh time (%) = 0 (0) Comm time (%) = 0.000434041 (1.11747) Outpt time (%) = 0.00015521 (0.3996) Other time (%) = 0.031569 (81.2765) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 0.81600000000000005862 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0444712 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00655448 (14.7387) Neigh time (%) = 0 (0) Comm time (%) = 0.000383198 (0.861677) Outpt time (%) = 0.00036943 (0.830716) Other time (%) = 0.0371641 (83.5689) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 1.224000000000000199 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.04445 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00666296 (14.9898) Neigh time (%) = 0 (0) Comm time (%) = 0.000398874 (0.897354) Outpt time (%) = 0.000319004 (0.717669) Other time (%) = 0.0370692 (83.3952) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 1.6320000000000001172 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0450163 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00657719 (14.6107) Neigh time (%) = 0 (0) Comm time (%) = 0.000380218 (0.844623) Outpt time (%) = 0.000315726 (0.701359) Other time (%) = 0.0377432 (83.8433) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 2.0400000000000000355 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0467604 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00669754 (14.3231) Neigh time (%) = 0 (0) Comm time (%) = 0.000395298 (0.845368) Outpt time (%) = 0.000298798 (0.638998) Other time (%) = 0.0393688 (84.1926) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 2.4480000000000003979 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0444613 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00662082 (14.8912) Neigh time (%) = 0 (0) Comm time (%) = 0.000426888 (0.960136) Outpt time (%) = 0.000336528 (0.756901) Other time (%) = 0.037077 (83.3917) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 2.8560000000000003162 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.043804 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00669903 (15.2932) Neigh time (%) = 0 (0) Comm time (%) = 0.000481784 (1.09986) Outpt time (%) = 0.000290036 (0.662122) Other time (%) = 0.0363332 (82.9449) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 3.2640000000000002345 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0430405 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00658572 (15.3012) Neigh time (%) = 0 (0) Comm time (%) = 0.000426412 (0.990723) Outpt time (%) = 0.000294507 (0.684255) Other time (%) = 0.0357338 (83.0238) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 3.6720000000000001528 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0435542 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00668299 (15.3441) Neigh time (%) = 0 (0) Comm time (%) = 0.000415802 (0.954676) Outpt time (%) = 0.000314295 (0.721618) Other time (%) = 0.0361412 (82.9796) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 4.0800000000000000711 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0486593 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00675815 (13.8887) Neigh time (%) = 0 (0) Comm time (%) = 0.00060457 (1.24245) Outpt time (%) = 0.000319958 (0.657547) Other time (%) = 0.0409766 (84.2113) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 4.4880000000000004334 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.043182 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00663495 (15.3651) Neigh time (%) = 0 (0) Comm time (%) = 0.000424802 (0.983748) Outpt time (%) = 0.000311017 (0.720247) Other time (%) = 0.0358112 (82.9309) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 4.8960000000000007958 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0425012 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00653344 (15.3724) Neigh time (%) = 0 (0) Comm time (%) = 0.000374615 (0.881422) Outpt time (%) = 0.000294507 (0.692937) Other time (%) = 0.0352986 (83.0533) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 5.30400000000000027 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0425894 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00661176 (15.5244) Neigh time (%) = 0 (0) Comm time (%) = 0.000386238 (0.906887) Outpt time (%) = 0.00029546 (0.693741) Other time (%) = 0.035296 (82.8749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 5.7120000000000006324 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0442333 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00668049 (15.1028) Neigh time (%) = 0 (0) Comm time (%) = 0.00046289 (1.04647) Outpt time (%) = 0.000296593 (0.670519) Other time (%) = 0.0367934 (83.1802) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 6.1200000000000001066 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0436885 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00662446 (15.1629) Neigh time (%) = 0 (0) Comm time (%) = 0.000436783 (0.999765) Outpt time (%) = 0.000319958 (0.732361) Other time (%) = 0.0363073 (83.1049) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 6.528000000000000469 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0439955 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00660646 (15.0162) Neigh time (%) = 0 (0) Comm time (%) = 0.000481367 (1.09413) Outpt time (%) = 0.000303268 (0.689317) Other time (%) = 0.0366044 (83.2003) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 6.9360000000000008313 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0434833 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00669628 (15.3997) Neigh time (%) = 0 (0) Comm time (%) = 0.000483215 (1.11127) Outpt time (%) = 0.000315428 (0.725401) Other time (%) = 0.0359883 (82.7636) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 7.3440000000000003055 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0477023 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00672126 (14.09) Neigh time (%) = 0 (0) Comm time (%) = 0.000448525 (0.940258) Outpt time (%) = 0.000302494 (0.634128) Other time (%) = 0.04023 (84.3356) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 7.7520000000000006679 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0470713 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00674224 (14.3234) Neigh time (%) = 0 (0) Comm time (%) = 0.000493646 (1.04872) Outpt time (%) = 0.000291288 (0.618822) Other time (%) = 0.0395442 (84.009) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 8.1600000000000001421 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.048237 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00677496 (14.0452) Neigh time (%) = 0 (0) Comm time (%) = 0.000567019 (1.17549) Outpt time (%) = 0.00029999 (0.621909) Other time (%) = 0.040595 (84.1574) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 8.5680000000000013927 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0509337 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00661951 (12.9963) Neigh time (%) = 0 (0) Comm time (%) = 0.00161797 (3.17662) Outpt time (%) = 0.000371218 (0.728826) Other time (%) = 0.042325 (83.0982) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 8.9760000000000008669 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0464286 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0066936 (14.417) Neigh time (%) = 0 (0) Comm time (%) = 0.000405967 (0.874391) Outpt time (%) = 0.000337005 (0.725856) Other time (%) = 0.038992 (83.9828) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 9.3840000000000021174 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0457432 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00663924 (14.5142) Neigh time (%) = 0 (0) Comm time (%) = 0.000397205 (0.868337) Outpt time (%) = 0.000336826 (0.73634) Other time (%) = 0.03837 (83.8812) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 9.7920000000000015916 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0460812 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00662678 (14.3807) Neigh time (%) = 0 (0) Comm time (%) = 0.000387967 (0.84192) Outpt time (%) = 0.0003317 (0.719816) Other time (%) = 0.0387347 (84.0576) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 10.199999999999999289 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0444973 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00659299 (14.8166) Neigh time (%) = 0 (0) Comm time (%) = 0.000383079 (0.860905) Outpt time (%) = 0.000355303 (0.798484) Other time (%) = 0.0371659 (83.524) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 10.60800000000000054 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0452562 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.006598 (14.5792) Neigh time (%) = 0 (0) Comm time (%) = 0.000348926 (0.771001) Outpt time (%) = 0.000234187 (0.517469) Other time (%) = 0.0380751 (84.1323) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 11.016000000000001791 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0462826 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00662923 (14.3234) Neigh time (%) = 0 (0) Comm time (%) = 0.000385463 (0.832847) Outpt time (%) = 0.000336051 (0.726085) Other time (%) = 0.0389318 (84.1177) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 11.424000000000001265 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0453917 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0065527 (14.4359) Neigh time (%) = 0 (0) Comm time (%) = 0.000399888 (0.88097) Outpt time (%) = 0.000322282 (0.710002) Other time (%) = 0.0381169 (83.9731) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 11.832000000000002515 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0468631 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00654542 (13.9671) Neigh time (%) = 0 (0) Comm time (%) = 0.000425279 (0.907493) Outpt time (%) = 0.000329494 (0.7031) Other time (%) = 0.0395629 (84.4223) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 12.240000000000000213 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0452335 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00657338 (14.5321) Neigh time (%) = 0 (0) Comm time (%) = 0.000432432 (0.955999) Outpt time (%) = 0.000304997 (0.674272) Other time (%) = 0.0379227 (83.8376) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 12.648000000000001464 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0480517 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00655156 (13.6344) Neigh time (%) = 0 (0) Comm time (%) = 0.000382543 (0.796106) Outpt time (%) = 0.000351429 (0.731356) Other time (%) = 0.0407662 (84.8381) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 13.056000000000000938 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0477419 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00654197 (13.7028) Neigh time (%) = 0 (0) Comm time (%) = 0.000469983 (0.984423) Outpt time (%) = 0.000343025 (0.718498) Other time (%) = 0.040387 (84.5943) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 13.464000000000002188 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0460263 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00656921 (14.2727) Neigh time (%) = 0 (0) Comm time (%) = 0.000368297 (0.800189) Outpt time (%) = 0.000332475 (0.722358) Other time (%) = 0.0387563 (84.2047) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 13.872000000000001663 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0473687 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00670165 (14.1478) Neigh time (%) = 0 (0) Comm time (%) = 0.000524163 (1.10656) Outpt time (%) = 0.000349283 (0.737371) Other time (%) = 0.0397936 (84.0082) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 14.280000000000001137 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.046108 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00654757 (14.2005) Neigh time (%) = 0 (0) Comm time (%) = 0.000339448 (0.736203) Outpt time (%) = 0.000317812 (0.689277) Other time (%) = 0.0389032 (84.374) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 14.688000000000000611 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0488273 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00661004 (13.5376) Neigh time (%) = 0 (0) Comm time (%) = 0.000516057 (1.0569) Outpt time (%) = 0.000327706 (0.671154) Other time (%) = 0.0413735 (84.7344) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 15.096000000000001862 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0482109 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00662351 (13.7386) Neigh time (%) = 0 (0) Comm time (%) = 0.00036943 (0.766279) Outpt time (%) = 0.000328839 (0.682085) Other time (%) = 0.0408891 (84.813) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 15.504000000000001336 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0471065 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.006558 (13.9216) Neigh time (%) = 0 (0) Comm time (%) = 0.000435412 (0.924314) Outpt time (%) = 0.000320494 (0.680361) Other time (%) = 0.0397926 (84.4737) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 15.912000000000002586 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0549213 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00675124 (12.2926) Neigh time (%) = 0 (0) Comm time (%) = 0.000515997 (0.939521) Outpt time (%) = 0.00526404 (9.5847) Other time (%) = 0.04239 (77.1832) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 16.320000000000000284 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0495687 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00669849 (13.5135) Neigh time (%) = 0 (0) Comm time (%) = 0.000469565 (0.947302) Outpt time (%) = 0.000340939 (0.68781) Other time (%) = 0.0420597 (84.8513) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 16.728000000000001535 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0490418 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0066058 (13.4697) Neigh time (%) = 0 (0) Comm time (%) = 0.000433326 (0.883584) Outpt time (%) = 0.000357926 (0.729838) Other time (%) = 0.0416448 (84.9168) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 17.136000000000002785 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0508096 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00657028 (12.9312) Neigh time (%) = 0 (0) Comm time (%) = 0.000399768 (0.786797) Outpt time (%) = 0.00033778 (0.664795) Other time (%) = 0.0435017 (85.6172) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 17.544000000000000483 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0507447 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00655782 (12.9232) Neigh time (%) = 0 (0) Comm time (%) = 0.000423729 (0.835023) Outpt time (%) = 0.000360966 (0.711337) Other time (%) = 0.0434021 (85.5305) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 17.952000000000001734 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0505193 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00671071 (13.2835) Neigh time (%) = 0 (0) Comm time (%) = 0.00045383 (0.89833) Outpt time (%) = 0.000358701 (0.710027) Other time (%) = 0.042996 (85.1082) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 18.359999999999999432 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0524542 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.006612 (12.6053) Neigh time (%) = 0 (0) Comm time (%) = 0.000409305 (0.780309) Outpt time (%) = 0.000383735 (0.731561) Other time (%) = 0.0450492 (85.8829) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 18.768000000000004235 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0492374 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00649416 (13.1895) Neigh time (%) = 0 (0) Comm time (%) = 0.000331461 (0.67319) Outpt time (%) = 0.000332773 (0.675853) Other time (%) = 0.042079 (85.4615) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 19.176000000000001933 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0506536 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00669324 (13.2138) Neigh time (%) = 0 (0) Comm time (%) = 0.000456214 (0.900655) Outpt time (%) = 0.000328243 (0.648015) Other time (%) = 0.0431759 (85.2376) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 19.584000000000003183 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0503905 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0066368 (13.1707) Neigh time (%) = 0 (0) Comm time (%) = 0.000430107 (0.853548) Outpt time (%) = 0.000324786 (0.644538) Other time (%) = 0.0429988 (85.3312) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 19.992000000000000881 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0500505 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00659347 (13.1736) Neigh time (%) = 0 (0) Comm time (%) = 0.000380039 (0.759312) Outpt time (%) = 0.000337005 (0.673329) Other time (%) = 0.04274 (85.3937) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 20.399999999999998579 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0518271 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00671631 (12.9591) Neigh time (%) = 0 (0) Comm time (%) = 0.000467718 (0.902457) Outpt time (%) = 0.000360131 (0.69487) Other time (%) = 0.044283 (85.4436) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 20.808000000000003382 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0526264 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00670689 (12.7444) Neigh time (%) = 0 (0) Comm time (%) = 0.00036931 (0.701759) Outpt time (%) = 0.000372231 (0.707309) Other time (%) = 0.0451779 (85.8466) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 21.21600000000000108 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0524865 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0066576 (12.6844) Neigh time (%) = 0 (0) Comm time (%) = 0.000452936 (0.862957) Outpt time (%) = 0.000351846 (0.670356) Other time (%) = 0.0450241 (85.7823) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 21.624000000000002331 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0540738 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00665456 (12.3064) Neigh time (%) = 0 (0) Comm time (%) = 0.000372946 (0.689699) Outpt time (%) = 0.000340104 (0.628963) Other time (%) = 0.0467062 (86.3749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 22.032000000000003581 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0548586 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00666082 (12.1418) Neigh time (%) = 0 (0) Comm time (%) = 0.000418544 (0.762951) Outpt time (%) = 0.000342011 (0.623442) Other time (%) = 0.0474372 (86.4718) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 22.440000000000001279 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0522921 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00653929 (12.5053) Neigh time (%) = 0 (0) Comm time (%) = 0.000342727 (0.655408) Outpt time (%) = 0.000322282 (0.616312) Other time (%) = 0.0450878 (86.223) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 22.84800000000000253 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.053045 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00649953 (12.2529) Neigh time (%) = 0 (0) Comm time (%) = 0.000308335 (0.581271) Outpt time (%) = 0.000325024 (0.612733) Other time (%) = 0.0459121 (86.5531) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 23.256000000000000227 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0528077 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.0065245 (12.3552) Neigh time (%) = 0 (0) Comm time (%) = 0.000353277 (0.668987) Outpt time (%) = 0.000313759 (0.594153) Other time (%) = 0.0456162 (86.3817) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 23.664000000000005031 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0526786 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00652826 (12.3926) Neigh time (%) = 0 (0) Comm time (%) = 0.000332415 (0.631025) Outpt time (%) = 0.000316858 (0.601494) Other time (%) = 0.0455011 (86.3749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 24.072000000000002728 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0535012 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00652122 (12.1889) Neigh time (%) = 0 (0) Comm time (%) = 0.000347257 (0.649063) Outpt time (%) = 0.000323713 (0.605057) Other time (%) = 0.046309 (86.5569) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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 kernel quartic_sphere ${Ra} fix_modify ATC kernel quartic_sphere 24.480000000000000426 # initial (1) run 1 Setting up run ... ATC: computing bond matrix .done Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 60 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 Loop time of 0.0536864 on 4 procs for 1 steps with 6912 atoms Pair time (%) = 0.00665629 (12.3985) Neigh time (%) = 0 (0) Comm time (%) = 0.000488102 (0.909173) Outpt time (%) = 0.000350952 (0.653707) Other time (%) = 0.0461911 (86.0387) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2463 ave 2463 max 2463 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 46656 ave 46656 max 46656 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 93312 ave 93312 max 93312 min Histogram: 4 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