LAMMPS (30 Aug 2013) 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) 4 by 1 by 1 MPI 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 (../min.cpp:173) Setting up minimization ... Memory usage per processor = 2.95316 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 0.00680125 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.16000524 -8156.16000524 -8156.16000524 Force two-norm initial, final = 8.48911e-13 8.39584e-13 Force max component initial, final = 3.2252e-14 3.01703e-14 Final line search alpha, max atom move = 1 3.01703e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00625521 (91.9715) Neigh time (%) = 0 (0) Comm time (%) = 0.000327826 (4.82008) Outpt time (%) = 0 (0) Other time (%) = 0.000218213 (3.20842) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15600 max 15504 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 62208 Ave neighs/atom = 27 Neighbor list builds = 0 Dangerous builds = 0 # ID group atc PhysicsType ParameterFile fix AtC internal atc field ATC: constructing shape function field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC mesh create $E 1 1 mdRegion f p p fix_modify AtC mesh create 8 1 1 mdRegion f p p ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements fix_modify AtC fields none fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature fix_modify AtC gradients add displacement fix_modify AtC set reference_potential_energy #fix_modify AtC hardy_reset 1 # output thermo 10 thermo_style custom step pe ke press lx ly lz fix_modify AtC output consistencyFE 1 text tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: # 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 Memory usage per processor = 23.4019 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 0.0255541 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00240105 (9.39598) Neigh time (%) = 0 (0) Comm time (%) = 0.000230432 (0.901741) Outpt time (%) = 0.000131726 (0.515481) Other time (%) = 0.0227908 (89.1868) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15678 max 15411 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00759006 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.14582163 -8156.14582163 -8156.14582163 Force two-norm initial, final = 1.20171e-12 7.98441e-13 Force max component initial, final = 5.47843e-14 2.98234e-14 Final line search alpha, max atom move = 1 2.98234e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00667787 (87.9818) Neigh time (%) = 0 (0) Comm time (%) = 0.000374675 (4.93639) Outpt time (%) = 0 (0) Other time (%) = 0.000537515 (7.08183) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15597 max 15508 min Histogram: 1 0 0 0 1 1 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0305048 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00235128 (7.70792) Neigh time (%) = 0 (0) Comm time (%) = 0.000155747 (0.510566) Outpt time (%) = 0.000559568 (1.83436) Other time (%) = 0.0274382 (89.9471) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15623 max 15488 min Histogram: 1 1 0 0 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00743103 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.10329875 -8156.10329875 -8156.10329875 Force two-norm initial, final = 1.39476e-12 8.93933e-13 Force max component initial, final = 1.06757e-13 5.59136e-14 Final line search alpha, max atom move = 1 5.59136e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00667727 (89.8566) Neigh time (%) = 0 (0) Comm time (%) = 0.000433147 (5.8289) Outpt time (%) = 0 (0) Other time (%) = 0.000320613 (4.31452) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15563 max 15540 min Histogram: 1 1 0 0 0 0 0 0 0 2 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0286701 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00227046 (7.91927) Neigh time (%) = 0 (0) Comm time (%) = 0.000166774 (0.5817) Outpt time (%) = 0.000535548 (1.86797) Other time (%) = 0.0256973 (89.6311) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15650 max 15466 min Histogram: 1 0 0 0 2 0 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.0868468 -10.845 -10.845) to (57.9268 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00750422 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8156.03247785 -8156.03247785 -8156.03247785 Force two-norm initial, final = 2.13199e-12 8.14844e-13 Force max component initial, final = 1.57712e-13 5.37209e-14 Final line search alpha, max atom move = 1 5.37209e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00677872 (90.332) Neigh time (%) = 0 (0) Comm time (%) = 0.00043571 (5.8062) Outpt time (%) = 0 (0) Other time (%) = 0.000289798 (3.8618) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15567 max 15532 min Histogram: 1 0 0 0 0 0 2 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0287238 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00232071 (8.07938) Neigh time (%) = 0 (0) Comm time (%) = 0.000146508 (0.510058) Outpt time (%) = 0.000488341 (1.70012) Other time (%) = 0.0257683 (89.7104) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15659 max 15491 min Histogram: 2 0 0 1 0 0 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.115854 -10.845 -10.845) to (57.9559 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00728536 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.93340042 -8155.93340042 -8155.93340042 Force two-norm initial, final = 1.09341e-12 6.35419e-13 Force max component initial, final = 5.68295e-14 3.66235e-14 Final line search alpha, max atom move = 1 3.66235e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00666147 (91.4365) Neigh time (%) = 0 (0) Comm time (%) = 0.000346005 (4.74932) Outpt time (%) = 0 (0) Other time (%) = 0.000277877 (3.81418) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15569 max 15539 min Histogram: 1 0 0 1 1 0 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0293248 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00235546 (8.03231) Neigh time (%) = 0 (0) Comm time (%) = 0.000166237 (0.566884) Outpt time (%) = 0.000518978 (1.76976) Other time (%) = 0.0262841 (89.631) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15643 max 15487 min Histogram: 1 0 0 2 0 0 0 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.144889 -10.845 -10.845) to (57.9849 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00727099 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.80610648 -8155.80610648 -8155.80610648 Force two-norm initial, final = 1.05408e-12 6.84939e-13 Force max component initial, final = 5.43732e-14 3.31436e-14 Final line search alpha, max atom move = 1 3.31436e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00667995 (91.8713) Neigh time (%) = 0 (0) Comm time (%) = 0.00033623 (4.62426) Outpt time (%) = 0 (0) Other time (%) = 0.00025481 (3.50447) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15561 max 15539 min Histogram: 1 0 0 0 0 1 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0302055 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00233757 (7.73891) Neigh time (%) = 0 (0) Comm time (%) = 0.000163257 (0.540488) Outpt time (%) = 0.000486493 (1.61061) Other time (%) = 0.0272182 (90.11) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15606 max 15482 min Histogram: 1 0 1 0 0 0 0 0 0 2 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.173954 -10.845 -10.845) to (58.014 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00774026 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.65063641 -8155.65063641 -8155.65063641 Force two-norm initial, final = 1.14329e-12 6.31554e-13 Force max component initial, final = 7.85249e-14 4.52208e-14 Final line search alpha, max atom move = 1 4.52208e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00686681 (88.7155) Neigh time (%) = 0 (0) Comm time (%) = 0.000567853 (7.33636) Outpt time (%) = 0 (0) Other time (%) = 0.000305593 (3.9481) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15560 max 15537 min Histogram: 1 0 0 0 0 0 1 0 0 2 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0298388 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00234622 (7.86298) Neigh time (%) = 0 (0) Comm time (%) = 0.000140786 (0.471822) Outpt time (%) = 0.000484467 (1.62361) Other time (%) = 0.0268673 (90.0416) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15642 max 15467 min Histogram: 1 0 1 0 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.203048 -10.845 -10.845) to (58.043 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00734794 on 4 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 = 1.009e-12 7.09731e-13 Force max component initial, final = 5.45874e-14 4.54584e-14 Final line search alpha, max atom move = 1 4.54584e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00674921 (91.8517) Neigh time (%) = 0 (0) Comm time (%) = 0.00032419 (4.41198) Outpt time (%) = 0 (0) Other time (%) = 0.000274539 (3.73627) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15572 max 15532 min Histogram: 1 0 1 0 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0295253 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00237668 (8.04961) Neigh time (%) = 0 (0) Comm time (%) = 0.00020659 (0.699703) Outpt time (%) = 0.00047797 (1.61885) Other time (%) = 0.0264641 (89.6318) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15669 max 15428 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.232171 -10.845 -10.845) to (58.0722 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00736821 on 4 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 = 1.43358e-12 7.91452e-13 Force max component initial, final = 8.69461e-14 3.39728e-14 Final line search alpha, max atom move = 1 3.39728e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00677371 (91.9316) Neigh time (%) = 0 (0) Comm time (%) = 0.000338376 (4.59237) Outpt time (%) = 0 (0) Other time (%) = 0.000256121 (3.47603) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15577 max 15529 min Histogram: 2 0 0 0 0 0 0 0 1 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0307941 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00236946 (7.69453) Neigh time (%) = 0 (0) Comm time (%) = 0.000199497 (0.64784) Outpt time (%) = 0.000513554 (1.6677) Other time (%) = 0.0277116 (89.9899) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15638 max 15446 min Histogram: 1 0 0 0 1 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.261324 -10.845 -10.845) to (58.1013 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00725049 on 4 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 = 1.28582e-12 5.73333e-13 Force max component initial, final = 7.8125e-14 4.13116e-14 Final line search alpha, max atom move = 1 4.13116e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00671351 (92.5939) Neigh time (%) = 0 (0) Comm time (%) = 0.000296533 (4.08984) Outpt time (%) = 0 (0) Other time (%) = 0.000240445 (3.31626) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15592 max 15514 min Histogram: 1 0 1 0 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0297967 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00233924 (7.85069) Neigh time (%) = 0 (0) Comm time (%) = 0.00017792 (0.597113) Outpt time (%) = 0.000502944 (1.68792) Other time (%) = 0.0267766 (89.8643) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15677 max 15419 min Histogram: 1 0 0 1 0 0 1 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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 change_box all x scale 1.001 remap Changing box ... orthogonal box = (-0.290505 -10.845 -10.845) to (58.1305 10.845 10.845) minimize 1.e-10 1.e-10 100000 1000000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Setting up minimization ... ATC: computing bond matrix ...........done Memory usage per processor = 24.3939 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 0.00733876 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8154.74781829 -8154.74781829 -8154.74781829 Force two-norm initial, final = 1.23916e-12 7.54091e-13 Force max component initial, final = 6.14256e-14 4.77318e-14 Final line search alpha, max atom move = 1 4.77318e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.00675911 (92.1015) Neigh time (%) = 0 (0) Comm time (%) = 0.000314295 (4.28267) Outpt time (%) = 0 (0) Other time (%) = 0.00026536 (3.61587) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15601 max 15502 min Histogram: 1 0 1 0 0 0 0 1 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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: computing bond matrix ...........done Memory usage per processor = 23.4019 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 0.0291134 on 4 procs for 1 steps with 2304 atoms Pair time (%) = 0.00235003 (8.07199) Neigh time (%) = 0 (0) Comm time (%) = 0.000175238 (0.601914) Outpt time (%) = 0.000495434 (1.70174) Other time (%) = 0.0260927 (89.6244) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15703 max 15408 min Histogram: 1 0 1 0 0 0 1 0 0 1 FullNghs: 31104 ave 31104 max 31104 min Histogram: 4 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