LAMMPS (12 Jan 2013) log consistency.log units metal atom_style atomic atom_modify sort 0 1 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 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 = 2.9579 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 0.0263638 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 (%) = 0.0255749 (97.0075) Neigh time (%) = 0 (0) Comm time (%) = 0.000288963 (1.09606) Outpt time (%) = 0 (0) Other time (%) = 0.000499964 (1.8964) 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 = 4.78897 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 0.197476 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.0089829 (4.54886) Neigh time (%) = 0 (0) Comm time (%) = 0.00012517 (0.0633848) Outpt time (%) = 4.29153e-05 (0.0217319) Other time (%) = 0.188325 (95.366) 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" 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 ... Memory usage per processor = 5.85709 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 0.02723 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 (%) = 0.0264421 (97.1062) Neigh time (%) = 0 (0) Comm time (%) = 0.000286102 (1.05069) Outpt time (%) = 0 (0) Other time (%) = 0.000501871 (1.84308) 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 = 4.86526 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 0.112819 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00889111 (7.88086) Neigh time (%) = 0 (0) Comm time (%) = 0.000100136 (0.088758) Outpt time (%) = 4.22001e-05 (0.0374051) Other time (%) = 0.103786 (91.993) 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" 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 ... Memory usage per processor = 5.85709 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 0.027204 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 = 1.40241e-12 8.94576e-13 Force max component initial, final = 1.06387e-13 5.59414e-14 Final line search alpha, max atom move = 1 5.59414e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0264099 (97.0807) Neigh time (%) = 0 (0) Comm time (%) = 0.000291824 (1.07272) Outpt time (%) = 0 (0) Other time (%) = 0.000502348 (1.84659) 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 = 4.86526 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 0.112333 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00886989 (7.89608) Neigh time (%) = 0 (0) Comm time (%) = 0.000102043 (0.09084) Outpt time (%) = 4.19617e-05 (0.0373548) Other time (%) = 0.103319 (91.9757) 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" 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 ... Memory usage per processor = 5.85709 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 0.027216 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 = 2.13063e-12 8.13549e-13 Force max component initial, final = 1.57216e-13 5.40783e-14 Final line search alpha, max atom move = 1 5.40783e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0264249 (97.0933) Neigh time (%) = 0 (0) Comm time (%) = 0.000289202 (1.06262) Outpt time (%) = 0 (0) Other time (%) = 0.000501871 (1.84403) 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 = 4.86526 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 0.112513 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00891304 (7.9218) Neigh time (%) = 0 (0) Comm time (%) = 9.799e-05 (0.0870923) Outpt time (%) = 4.19617e-05 (0.037295) Other time (%) = 0.10346 (91.9538) 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" 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 ... Memory usage per processor = 5.85709 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 0.0272419 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 = 1.09237e-12 6.34198e-13 Force max component initial, final = 5.6663e-14 3.73182e-14 Final line search alpha, max atom move = 1 3.73182e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0264537 (97.1066) Neigh time (%) = 0 (0) Comm time (%) = 0.000288963 (1.06073) Outpt time (%) = 0 (0) Other time (%) = 0.000499249 (1.83265) 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 = 4.86526 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 0.11246 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00886917 (7.8865) Neigh time (%) = 0 (0) Comm time (%) = 9.799e-05 (0.0871331) Outpt time (%) = 4.31538e-05 (0.0383725) Other time (%) = 0.10345 (91.988) 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" 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 ... Memory usage per processor = 5.85709 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 0.027277 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 = 1.05419e-12 6.87292e-13 Force max component initial, final = 5.43445e-14 3.41394e-14 Final line search alpha, max atom move = 1 3.41394e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0264866 (97.1025) Neigh time (%) = 0 (0) Comm time (%) = 0.000291109 (1.06723) Outpt time (%) = 0 (0) Other time (%) = 0.000499249 (1.83029) 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 = 4.86526 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 0.112385 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00889611 (7.91574) Neigh time (%) = 0 (0) Comm time (%) = 9.70364e-05 (0.0863428) Outpt time (%) = 4.31538e-05 (0.0383981) Other time (%) = 0.103349 (91.9595) 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" 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 ... Memory usage per processor = 5.85709 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 0.0274398 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 = 1.14301e-12 6.31459e-13 Force max component initial, final = 7.85908e-14 4.51722e-14 Final line search alpha, max atom move = 1 4.51722e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.026654 (97.1362) Neigh time (%) = 0 (0) Comm time (%) = 0.000284195 (1.0357) Outpt time (%) = 0 (0) Other time (%) = 0.000501633 (1.82812) 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 = 4.86526 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 0.112741 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00890708 (7.90048) Neigh time (%) = 0 (0) Comm time (%) = 9.60827e-05 (0.0852243) Outpt time (%) = 4.19617e-05 (0.0372195) Other time (%) = 0.103696 (91.9771) 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" 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 ... Memory usage per processor = 5.85709 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 0.0274611 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 = 1.00962e-12 7.12727e-13 Force max component initial, final = 5.63612e-14 4.59164e-14 Final line search alpha, max atom move = 1 4.59164e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.02668 (97.1558) Neigh time (%) = 0 (0) Comm time (%) = 0.000283003 (1.03056) Outpt time (%) = 0 (0) Other time (%) = 0.000498056 (1.81368) 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 = 4.86526 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 0.112602 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00888014 (7.88631) Neigh time (%) = 0 (0) Comm time (%) = 9.67979e-05 (0.0859647) Outpt time (%) = 4.19617e-05 (0.0372655) Other time (%) = 0.103583 (91.9905) 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" 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 ... Memory usage per processor = 5.85709 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 0.0274651 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 = 1.43478e-12 7.938e-13 Force max component initial, final = 8.71334e-14 3.40752e-14 Final line search alpha, max atom move = 1 3.40752e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0266731 (97.1162) Neigh time (%) = 0 (0) Comm time (%) = 0.000295162 (1.07468) Outpt time (%) = 0 (0) Other time (%) = 0.000496864 (1.80907) 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 = 4.86526 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 0.112447 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00889087 (7.90672) Neigh time (%) = 0 (0) Comm time (%) = 0.000101805 (0.0905357) Outpt time (%) = 4.19617e-05 (0.0373168) Other time (%) = 0.103412 (91.9654) 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" 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 ... Memory usage per processor = 5.85709 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 0.027447 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 = 1.28885e-12 5.67844e-13 Force max component initial, final = 7.82412e-14 4.01363e-14 Final line search alpha, max atom move = 1 4.01363e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.0266609 (97.1361) Neigh time (%) = 0 (0) Comm time (%) = 0.000284195 (1.03543) Outpt time (%) = 0 (0) Other time (%) = 0.000501871 (1.82851) 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 = 4.86526 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 0.112461 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00890493 (7.91825) Neigh time (%) = 0 (0) Comm time (%) = 9.799e-05 (0.0871326) Outpt time (%) = 4.00543e-05 (0.0356162) Other time (%) = 0.103418 (91.959) 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" 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 ... Memory usage per processor = 5.85709 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 0.0275021 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 = 1.24003e-12 7.60434e-13 Force max component initial, final = 5.33219e-14 4.33395e-14 Final line search alpha, max atom move = 1 4.33395e-14 Iterations, force evaluations = 1 2 Pair time (%) = 0.02672 (97.1565) Neigh time (%) = 0 (0) Comm time (%) = 0.000285149 (1.03683) Outpt time (%) = 0 (0) Other time (%) = 0.000496864 (1.80664) 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 = 4.86526 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 0.11249 on 1 procs for 1 steps with 2304 atoms Pair time (%) = 0.00891304 (7.92341) Neigh time (%) = 0 (0) Comm time (%) = 9.799e-05 (0.08711) Outpt time (%) = 4.19617e-05 (0.0373026) Other time (%) = 0.103437 (91.9522) 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