LAMMPS (7 Jul 2009) log consistency.log units metal atom_style atomic variable L equal 16 variable E equal 8 # create domain lattice fcc 3.615 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 3.615 3.615 3.615 region mdRegion block 0 $L -3 3 -3 3 region mdRegion block 0 16 -3 3 -3 3 boundary p p p create_box 1 mdRegion Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845) 1 by 1 by 1 processor grid # create atoms create_atoms 1 region mdRegion Created 2304 atoms mass 1 63.550 group internal region mdRegion 2304 atoms in group internal # specify inter-atomic potential pair_style eam pair_coeff * * ../../../../potentials/Cu_u3.eam # specify neighbor/re-neighboring parameters neighbor 0.3 bin #neigh_modify every 10 delay 0 check no neigh_modify delay 10000 check no min_modify line quadratic minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 2.60694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8156.16 0 -8156.16 -0.027860375 1 0 -8156.16 0 -8156.16 -0.027860375 Loop time of 0.0242112 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.16000525 -8156.16000525 -8156.16000525 Force two-norm initial, final = 8.49262e-13 8.39871e-13 Force max component initial, final = 3.22242e-14 3.00038e-14 Final line search alpha, max atom move = 1 3.00038e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.023643 (97.6533) Neigh time (%) = 0 (0) Comm time (%) = 0.000159502 (0.658795) Outpt time (%) = 0 (0) Other time (%) = 0.000408649 (1.68786) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62208 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 # ID group atc PhysicsType ParameterFile fix AtC all atc hardy Constructing ATC transfer (hardy) atomPE compute created with ID: 3 fix_modify AtC transfer internal type internal fix_modify AtC fem create mesh $E 1 1 mdRegion f p p fix_modify AtC fem create mesh 8 1 1 mdRegion f p p ATC:: created FEM Mesh with 36 Global Nodes, 9 Unique Nodes, and 8 Elements fix_modify AtC transfer fields none fix_modify AtC transfer fields add density displacement stress energy eshelby_stress temperature fix_modify AtC transfer gradients add displacement fix_modify AtC transfer set reference_potential_energy #fix_modify AtC transfer hardy_reset 1 # output thermo 10 thermo_style custom step pe ke press lx ly lz fix_modify AtC transfer output consistencyFE 1 text tensor_components ATC:: Warning : text output can create _LARGE_ files fix_modify AtC transfer atomic_output consistencyMD 1 # displace atoms # NOTE we need to figure out how to output post minimize w/o a "run" # or try to interface with "dump" # this is fine, no integrator is being used timestep 0.0 # initial before minimization? run 1 Setting up run ... ATC:: computing bond matrix ...........done ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.47614 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -8156.16 0 -0.027860375 57.84 21.69 21.69 2 -8156.16 0 -0.027860375 57.84 21.69 21.69 Loop time of 0.226753 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00827098 (3.64757) Neigh time (%) = 0 (0) Comm time (%) = 9.60827e-05 (0.0423733) Outpt time (%) = 6.10352e-05 (0.026917) Other time (%) = 0.218325 (96.2831) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 # increment variable n equal 10 variable i loop $n variable i loop 10 # NOTE this does not generate KE label loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 Loop time of 0.0246379 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.14582166 -8156.14582166 -8156.14582166 Force two-norm initial, final = 1.20102e-12 8.09841e-13 Force max component initial, final = 5.46594e-14 3.00922e-14 Final line search alpha, max atom move = 1 3.00922e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0240541 (97.6301) Neigh time (%) = 0 (0) Comm time (%) = 0.000166893 (0.677382) Outpt time (%) = 0 (0) Other time (%) = 0.000416994 (1.69249) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 Loop time of 0.119391 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00807405 (6.76269) Neigh time (%) = 0 (0) Comm time (%) = 5.38826e-05 (0.0451312) Outpt time (%) = 5.60284e-05 (0.0469285) Other time (%) = 0.111207 (93.1452) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 Loop time of 0.024636 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.10329877 -8156.10329877 -8156.10329877 Force two-norm initial, final = 1.32585e-12 7.30748e-13 Force max component initial, final = 8.13585e-14 2.95606e-14 Final line search alpha, max atom move = 1 2.95606e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.024039 (97.5767) Neigh time (%) = 0 (0) Comm time (%) = 0.00015974 (0.648402) Outpt time (%) = 0 (0) Other time (%) = 0.00043726 (1.77488) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 Loop time of 0.120375 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00805187 (6.689) Neigh time (%) = 0 (0) Comm time (%) = 5.29289e-05 (0.0439701) Outpt time (%) = 6.10352e-05 (0.0507042) Other time (%) = 0.112209 (93.2163) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 Loop time of 0.0247059 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.03247786 -8156.03247786 -8156.03247786 Force two-norm initial, final = 1.94102e-12 7.61581e-13 Force max component initial, final = 1.05763e-13 5.39187e-14 Final line search alpha, max atom move = 1 5.39187e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.024051 (97.3491) Neigh time (%) = 0 (0) Comm time (%) = 0.000176191 (0.713155) Outpt time (%) = 0 (0) Other time (%) = 0.000478745 (1.93778) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 Loop time of 0.120042 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.0080452 (6.70198) Neigh time (%) = 0 (0) Comm time (%) = 5.36442e-05 (0.0446878) Outpt time (%) = 7.9155e-05 (0.0659393) Other time (%) = 0.111864 (93.1874) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 Loop time of 0.0245981 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.93340043 -8155.93340043 -8155.93340043 Force two-norm initial, final = 1.08269e-12 5.81022e-13 Force max component initial, final = 8.02492e-14 2.99639e-14 Final line search alpha, max atom move = 1 2.99639e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0240219 (97.6573) Neigh time (%) = 0 (0) Comm time (%) = 0.000160217 (0.65134) Outpt time (%) = 0 (0) Other time (%) = 0.00041604 (1.69135) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 Loop time of 0.120122 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00808311 (6.72908) Neigh time (%) = 0 (0) Comm time (%) = 5.50747e-05 (0.045849) Outpt time (%) = 5.79357e-05 (0.0482307) Other time (%) = 0.111926 (93.1768) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 Loop time of 0.024632 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.80610649 -8155.80610649 -8155.80610649 Force two-norm initial, final = 1.1313e-12 7.82853e-13 Force max component initial, final = 8.02778e-14 5.43714e-14 Final line search alpha, max atom move = 1 5.43714e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0240543 (97.6547) Neigh time (%) = 0 (0) Comm time (%) = 0.000161648 (0.656252) Outpt time (%) = 0 (0) Other time (%) = 0.00041604 (1.68903) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 Loop time of 0.120206 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00806189 (6.70672) Neigh time (%) = 0 (0) Comm time (%) = 5.4121e-05 (0.0450235) Outpt time (%) = 5.6982e-05 (0.0474036) Other time (%) = 0.112033 (93.2009) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 Loop time of 0.024919 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.65063643 -8155.65063643 -8155.65063643 Force two-norm initial, final = 1.14021e-12 6.70937e-13 Force max component initial, final = 8.01356e-14 2.94677e-14 Final line search alpha, max atom move = 1 2.94677e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.024272 (97.4033) Neigh time (%) = 0 (0) Comm time (%) = 0.000189066 (0.758721) Outpt time (%) = 0 (0) Other time (%) = 0.000458002 (1.83796) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 Loop time of 0.121576 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00806904 (6.63703) Neigh time (%) = 0 (0) Comm time (%) = 5.38826e-05 (0.0443201) Outpt time (%) = 6.41346e-05 (0.0527526) Other time (%) = 0.113389 (93.2659) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 14 -8155.467 0 -9531.6689 58.246097 21.69 21.69 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 Loop time of 0.0250602 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.46703122 -8155.46703122 -8155.46703122 Force two-norm initial, final = 1.08631e-12 6.99247e-13 Force max component initial, final = 5.57783e-14 3.60094e-14 Final line search alpha, max atom move = 1 3.60094e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0243783 (97.279) Neigh time (%) = 0 (0) Comm time (%) = 0.000192642 (0.768718) Outpt time (%) = 0 (0) Other time (%) = 0.000489235 (1.95224) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 16 -8155.467 0 -9531.6689 58.246097 21.69 21.69 Loop time of 0.120006 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00805497 (6.71215) Neigh time (%) = 0 (0) Comm time (%) = 5.4121e-05 (0.0450987) Outpt time (%) = 6.19888e-05 (0.0516548) Other time (%) = 0.111835 (93.1911) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 16 -8155.2553 0 -10867.404 58.304343 21.69 21.69 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 Loop time of 0.0249629 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.25533188 -8155.25533188 -8155.25533188 Force two-norm initial, final = 2.06136e-12 1.22509e-12 Force max component initial, final = 1.0524e-13 5.42014e-14 Final line search alpha, max atom move = 1 5.42014e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0242603 (97.1853) Neigh time (%) = 0 (0) Comm time (%) = 0.000189781 (0.760253) Outpt time (%) = 0 (0) Other time (%) = 0.000512838 (2.0544) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 18 -8155.2553 0 -10867.404 58.304343 21.69 21.69 Loop time of 0.119222 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00806999 (6.76888) Neigh time (%) = 0 (0) Comm time (%) = 5.4121e-05 (0.0453952) Outpt time (%) = 5.4121e-05 (0.0453952) Other time (%) = 0.111044 (93.1403) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 18 -8155.0156 0 -12196.682 58.362647 21.69 21.69 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 Loop time of 0.024843 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.01558008 -8155.01558008 -8155.01558008 Force two-norm initial, final = 1.42303e-12 6.1217e-13 Force max component initial, final = 1.02033e-13 3.68872e-14 Final line search alpha, max atom move = 1 3.68872e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.02426 (97.6535) Neigh time (%) = 0 (0) Comm time (%) = 0.000159025 (0.640121) Outpt time (%) = 0 (0) Other time (%) = 0.000423908 (1.70635) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 20 -8155.0156 0 -12196.682 58.362647 21.69 21.69 Loop time of 0.120457 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.008075 (6.70363) Neigh time (%) = 0 (0) Comm time (%) = 5.36442e-05 (0.0445338) Outpt time (%) = 6.07967e-05 (0.0504717) Other time (%) = 0.112268 (93.2014) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i #variable s equal 0.02*$i/$n*$L #print ">>> step $i, displacement $s" #displace_box all x delta 0 $s units lattice displace_box all x scale 1.001 System init for displace_box ... Displacing box ... minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization Setting up minimization ... Memory usage per processor = 5.46796 Mbytes Step PotEng KinEng Press Lx Ly Lz 20 -8154.7478 0 -13519.498 58.42101 21.69 21.69 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 Loop time of 0.024864 on 1 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8154.7478183 -8154.7478183 -8154.7478183 Force two-norm initial, final = 1.51105e-12 7.3975e-13 Force max component initial, final = 1.02474e-13 5.17997e-14 Final line search alpha, max atom move = 1 5.17997e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0242813 (97.6565) Neigh time (%) = 0 (0) Comm time (%) = 0.00016427 (0.660677) Outpt time (%) = 0 (0) Other time (%) = 0.000418425 (1.68286) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 velocity all set 0 0 0 run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.55243 Mbytes Step PotEng KinEng Press Lx Ly Lz 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 22 -8154.7478 0 -13519.498 58.42101 21.69 21.69 Loop time of 0.120968 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00806904 (6.67039) Neigh time (%) = 0 (0) Comm time (%) = 5.31673e-05 (0.0439515) Outpt time (%) = 5.6982e-05 (0.047105) Other time (%) = 0.112789 (93.2386) Nlocal: 2304 ave 2304 max 2304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124416 ave 124416 max 124416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124416 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 next i jump in.consistency loop_i